6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C27H31N3OS2 — CID 54370139

IUPAC6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCCc4ccc(C)cc4)c3C)[nH]c2c1
InChIInChI=1S/C27H31N3OS2/c1-19-8-10-21(11-9-19)7-5-4-6-16-32-26-14-15-28-25(20(26)2)18-33-27-29-23-13-12-22(31-3)17-24(23)30-27/h8-15,17H,4-7,16,18H2,1-3H3,(H,29,30)
InChIKeyUSPKAJPFDOJFPS-UHFFFAOYSA-N
MW477.70 g/mol
LogP7.38
Rot. Bonds11

About 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 54370139) has the molecular formula C27H31N3OS2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID54370139
Molecular FormulaC27H31N3OS2
Molecular Weight477.70 g/mol
Exact Mass477.19
IUPAC Name6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3nccc(SCCCCCc4ccc(C)cc4)c3C)[nH]c2c1
InChIInChI=1S/C27H31N3OS2/c1-19-8-10-21(11-9-19)7-5-4-6-16-32-26-14-15-28-25(20(26)2)18-33-27-29-23-13-12-22(31-3)17-24(23)30-27/h8-15,17H,4-7,16,18H2,1-3H3,(H,29,30)
InChIKeyUSPKAJPFDOJFPS-UHFFFAOYSA-N
XLogP7.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 54370139) is 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3nccc(SCCCCCc4ccc(C)cc4)c3C)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is USPKAJPFDOJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS2/c1-19-8-10-21(11-9-19)7-5-4-6-16-32-26-14-15-28-25(20(26)2)18-33-27-29-23-13-12-22(31-3)17-24(23)30-27/h8-15,17H,4-7,16,18H2,1-3H3,(H,29,30).
What are the key properties of 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 477.70 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 54370139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).