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CAS 1216682-38-0
PharmaCompass
  • Chemistry
CAS 1216682-38-0
Also known as: 1216682-38-0, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1h-benzimidazole-d4, Lansoprazole sulfide d4, Ctk8g0493, Dtxsid70662053, Ag 1777-d4
Molecular Formula
C16H14F3N3OS
Molecular Weight
357.388  g/mol
InChI Key
CCHLMSUZHFPSFC-QFFDRWTDSA-N

1 2D Structure

CAS 1216682-38-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzimidazole
2.1.2 InChI
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/i2D,3D,4D,5D
2.1.3 InChI Key
CCHLMSUZHFPSFC-QFFDRWTDSA-N
2.1.4 Canonical SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F
2.1.5 Isomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)SCC3=NC=CC(=C3C)OCC(F)(F)F)[2H])[2H]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1216682-38-0

2. 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1h-benzimidazole-d4

3. Lansoprazole Sulfide D4

4. Ctk8g0493

5. Dtxsid70662053

6. Ag 1777-d4

7. K 1252-d4

8. H 225/18-d4

9. 2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)(4,5,6,7-(2)h?)-1h-1,3-benzodiazole

10. 2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)(4,5,6,7-~2~h_4_)-1h-benzimidazole

2.3 Create Date
2010-03-29
3 Chemical and Physical Properties
Molecular Weight 357.388 g/mol
Molecular Formula C16H14F3N3OS
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass357.106 g/mol
Monoisotopic Mass357.106 g/mol
Topological Polar Surface Area76.1 A^2
Heavy Atom Count24
Formal Charge0
Complexity413
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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