Molecule ID: 4679

IUPAC Name: 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole

Description: The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).

SMILES: COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC

SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C]

InChI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 2.4