8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline

C18H15N3OS — CID 19866676

IUPAC8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline
SMILESCOc1ccnc2c(CSc3nc4ccccc4[nH]3)cccc12
InChIInChI=1S/C18H15N3OS/c1-22-16-9-10-19-17-12(5-4-6-13(16)17)11-23-18-20-14-7-2-3-8-15(14)21-18/h2-10H,11H2,1H3,(H,20,21)
InChIKeyIOYPMAZGJMEPOK-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.41
Rot. Bonds4

About 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline

8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline (PubChem CID 19866676) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline
PubChem CID19866676
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline
SMILESCOc1ccnc2c(CSc3nc4ccccc4[nH]3)cccc12
InChIInChI=1S/C18H15N3OS/c1-22-16-9-10-19-17-12(5-4-6-13(16)17)11-23-18-20-14-7-2-3-8-15(14)21-18/h2-10H,11H2,1H3,(H,20,21)
InChIKeyIOYPMAZGJMEPOK-UHFFFAOYSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-[[3-[2-(2-methoxyphenyl)ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
CID 173285407
2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline
CID 14578637
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline (CID 19866676) is 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline is COc1ccnc2c(CSc3nc4ccccc4[nH]3)cccc12.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline?
The InChIKey is IOYPMAZGJMEPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-22-16-9-10-19-17-12(5-4-6-13(16)17)11-23-18-20-14-7-2-3-8-15(14)21-18/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline?
8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline has a molecular weight of 321.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline is sourced from PubChem (CID 19866676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).