2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol

C16H17N3O3S — CID 10404448

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(O)cc3[nH]2)c1C
InChIInChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKeyTWXDTVZNDQKCOS-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.60
Rot. Bonds4

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol (PubChem CID 10404448) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol
PubChem CID10404448
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(O)cc3[nH]2)c1C
InChIInChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKeyTWXDTVZNDQKCOS-UHFFFAOYSA-N
XLogP2.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Dexlansoprazole
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Lansoprazole
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Rabeprazole Sodium
CID 14720269
Tenatoprazole
CID 636411
Omeprazole Magnesium
CID 130564
Esomeprazole Sodium
CID 23674541
Omeprazole sulfide
CID 155794
Ilaprazole
CID 214351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol (CID 10404448) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol is COc1c(C)cnc(CS(=O)c2nc3ccc(O)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol?
The InChIKey is TWXDTVZNDQKCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol has a molecular weight of 331.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 10404448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).