CAS 147200-03-1

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Also known as: 147200-03-1, N-[(4s,6s)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-yl]acetamide, (4s)-4-acetamide-5,6-dihydro-6-methyl-2-sulfonamide-thio[2,3-b]thiopyran7,7dioxide, 199734-58-2, Acetamide, n-[(4r,6r)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl]-, rel-, N-[(4s,6s)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl]acetami

Molecular Formula

C₁₀H₁₄N₂O₅S₃

Molecular Weight

338.4 g/mol

InChI Key

MQRCTNZVQVRCRD-XNCJUZBTSA-N

1 2D Structure

CAS 147200-03-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide

2.1.2 InChI

InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1

2.1.3 InChI Key

MQRCTNZVQVRCRD-XNCJUZBTSA-N

2.1.4 Canonical SMILES

CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC(=O)C

2.1.5 Isomeric SMILES

C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147200-03-1

2. N-[(4s,6s)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-yl]acetamide

3. (4s)-4-acetamide-5,6-dihydro-6-methyl-2-sulfonamide-thio[2,3-b]thiopyran7,7dioxide

4. 199734-58-2

5. Acetamide, N-[(4r,6r)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl]-, Rel-

6. N-[(4s,6s)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl]acetami

7. Schembl12315837

8. Amy8618

9. Dtxsid40440163

10. Bcp11929

11. Mfcd12407171

12. Zinc38883796

13. Akos015898774

14. Ac-6912

15. Acetamide, N-[(4s,6s)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl]-

16. Ds-17941

17. N-[(4s,6s)-6-methyl-7,7-dioxo-2-sulfamoyl-4,5,6,7-tetrahydro-7lambda~6~-thieno[2,3-b]thiopyran-4-yl]acetamide

18. Db-027159

19. Cs-0158165

20. Ft-0771878

21. D70653

22. 200m031

23. J-501481

24. N-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-yl]acetamide

25. N-((4s,6s)-6-methyl-7,7-dioxo-2-sulfamoyl-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-4-yl)-acetamide

26. Trans-(6s)-4-acetylamino-5,6-dihydro-6-methyl-7,7-dioxo-4h-thieno[2,3-b]thiopyran-2-sulfonamide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₂O₅S₃
Molecular Weight	338.4 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	338.00648507 g/mol
Monoisotopic Mass	338.00648507 g/mol
Topological Polar Surface Area	168 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	604
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1