2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid

C18H13N3O2S — CID 139812504

IUPAC2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(SCc3ccc4ccccc4n3)[nH]c2c1
InChIInChI=1S/C18H13N3O2S/c22-17(23)12-6-8-15-16(9-12)21-18(20-15)24-10-13-7-5-11-3-1-2-4-14(11)19-13/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyAKKBFWVBCDZVDI-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.10
Rot. Bonds4

About 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid

2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 139812504) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID139812504
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(SCc3ccc4ccccc4n3)[nH]c2c1
InChIInChI=1S/C18H13N3O2S/c22-17(23)12-6-8-15-16(9-12)21-18(20-15)24-10-13-7-5-11-3-1-2-4-14(11)19-13/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyAKKBFWVBCDZVDI-UHFFFAOYSA-N
XLogP4.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]quinoline
CID 139812499
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate
CID 139812498
2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 84615024
2-quinolin-2-ylquinoline-6-carboxylic acid
CID 177243847
(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
2-quinolin-2-yl-1-[2-(2,4,6-trichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156130
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid (CID 139812504) is 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(SCc3ccc4ccccc4n3)[nH]c2c1.
What is the InChIKey of 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is AKKBFWVBCDZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-17(23)12-6-8-15-16(9-12)21-18(20-15)24-10-13-7-5-11-3-1-2-4-14(11)19-13/h1-9H,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid?
2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139812504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).