952340-39-5

1 2D Structure

952340-39-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)

2.1.3 InChI Key

FQNGDMMHUSPFOL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCC2=CC(=O)SC21

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 952340-39-5

2. 5,6,7,7a-tetrahydro-4h-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic Acid

3. Schembl987415

4. Dtxsid10668256

5. Fqngdmmhuspfol-uhfffaoysa-n

6. 5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4h)-one4-methylbenzenesulfonate

7. Akos015855795

8. Ac-26986

9. Ft-0696946

10. A859116

11. J-509547

12. 5,6,7,7a-tetrahydro-4h-thieno[3,2 -c]pyridin-2-one P-toluenesulfonate

13. 5,6,7,7a-tetrahydro-4h-thieno[3,2-c]-pyridin-2-one P-toluenesulfonate

14. 5,6,7,7a-tetrahydro-4h-thieno[3,2-c]pyridin-2-one P-toluene Sulfonate

15. 5,6,7,7a-tetrahydro-4h-thieno[3,2-c]pyridin-2-one P-toluenesulfonate

16. 5,6,7,7a-tetrahydro-4h-thieno[3,2-c]pyridine-2-on P-toluenesulfonate

17. 4-methylbenzene-1-sulfonic Acid--5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4h)-one (1/1)

18. 5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4h)-one 4-methylbenzenesulfonate (1:1)

2.3 Create Date

2010-04-16

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇NO₄S₂
Molecular Weight	327.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	117
Heavy Atom Count	21
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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