1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C34H29N3O2S — CID 5276091

IUPAC1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1
InChIInChI=1S/C34H29N3O2S/c1-21-18-27(32(40-21)22-8-4-2-5-9-22)29-16-12-23-19-24(13-15-28(23)35-29)33-36-30-20-25(34(38)39)14-17-31(30)37(33)26-10-6-3-7-11-26/h2,4-5,8-9,12-20,26H,3,6-7,10-11H2,1H3,(H,38,39)
InChIKeyIOJZGAAHYQGJBH-UHFFFAOYSA-N
MW543.69 g/mol
LogP9.16
Rot. Bonds5

About 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276091) has the molecular formula C34H29N3O2S and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276091
Molecular FormulaC34H29N3O2S
Molecular Weight543.69 g/mol
Exact Mass543.20
IUPAC Name1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1
InChIInChI=1S/C34H29N3O2S/c1-21-18-27(32(40-21)22-8-4-2-5-9-22)29-16-12-23-19-24(13-15-28(23)35-29)33-36-30-20-25(34(38)39)14-17-31(30)37(33)26-10-6-3-7-11-26/h2,4-5,8-9,12-20,26H,3,6-7,10-11H2,1H3,(H,38,39)
InChIKeyIOJZGAAHYQGJBH-UHFFFAOYSA-N
XLogP9.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276091) is 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is Cc1cc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c(-c2ccccc2)s1.
What is the InChIKey of 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is IOJZGAAHYQGJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O2S/c1-21-18-27(32(40-21)22-8-4-2-5-9-22)29-16-12-23-19-24(13-15-28(23)35-29)33-36-30-20-25(34(38)39)14-17-31(30)37(33)26-10-6-3-7-11-26/h2,4-5,8-9,12-20,26H,3,6-7,10-11H2,1H3,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 543.69 g/mol, XLogP of 9.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).