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

C32H34N6O4S2 — CID 57346352

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCOc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C.COc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C
InChIInChI=1S/2C16H17N3O2S/c2*1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h2*4-7,20H,8H2,1-3H3,(H,18,19)
InChIKeyNQVAMKMZHVAZQA-UHFFFAOYSA-N
MW630.80 g/mol
LogP7.16
Rot. Bonds8

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

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol (PubChem CID 57346352) has the molecular formula C32H34N6O4S2 and a molecular weight of 630.80 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
PubChem CID57346352
Molecular FormulaC32H34N6O4S2
Molecular Weight630.80 g/mol
Exact Mass630.21
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCOc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C.COc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C
InChIInChI=1S/2C16H17N3O2S/c2*1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h2*4-7,20H,8H2,1-3H3,(H,18,19)
InChIKeyNQVAMKMZHVAZQA-UHFFFAOYSA-N
XLogP7.16
TPSA142.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] (Z)-2-methylbut-2-enoate
CID 163541273
N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine
CID 74074716
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1,5,6,7-tetrahydropyrrolo[2,3-f]benzimidazole
CID 165368515
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 162101256
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
CID 134360413
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methyl-3-pyridinyl]methyl 2-methylbenzoate
CID 46783109
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-4-pyridinyl] 4-nitrooxybutanoate
CID 142044404
2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 158503352
6-methoxy-2-[(3-methoxy-2,4-dimethylphenyl)methylsulfanyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dihydrate
CID 157340985
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-pyrrolo[3,2-b]pyridine
CID 171137918
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]quinoline
CID 22394159

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol (CID 57346352) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol is COc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C.COc1c(C)cnc(CSc2nc3ccc(O)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol?
The InChIKey is NQVAMKMZHVAZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17N3O2S/c2*1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h2*4-7,20H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol has a molecular weight of 630.80 g/mol, XLogP of 7.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 57346352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).