2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C33H28N4O2S — CID 5276099

IUPAC2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1cc(-c2ccccc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C33H28N4O2S/c34-25-19-30(20-7-3-1-4-8-20)40-31(25)27-15-11-21-17-22(12-14-26(21)35-27)32-36-28-18-23(33(38)39)13-16-29(28)37(32)24-9-5-2-6-10-24/h1,3-4,7-8,11-19,24H,2,5-6,9-10,34H2,(H,38,39)
InChIKeyFGCWOFPFKGXUGB-UHFFFAOYSA-N
MW544.68 g/mol
LogP8.43
Rot. Bonds5

About 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276099) has the molecular formula C33H28N4O2S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276099
Molecular FormulaC33H28N4O2S
Molecular Weight544.68 g/mol
Exact Mass544.19
IUPAC Name2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1cc(-c2ccccc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C33H28N4O2S/c34-25-19-30(20-7-3-1-4-8-20)40-31(25)27-15-11-21-17-22(12-14-26(21)35-27)32-36-28-18-23(33(38)39)13-16-29(28)37(32)24-9-5-2-6-10-24/h1,3-4,7-8,11-19,24H,2,5-6,9-10,34H2,(H,38,39)
InChIKeyFGCWOFPFKGXUGB-UHFFFAOYSA-N
XLogP8.43
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276099) is 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Nc1cc(-c2ccccc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FGCWOFPFKGXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2S/c34-25-19-30(20-7-3-1-4-8-20)40-31(25)27-15-11-21-17-22(12-14-26(21)35-27)32-36-28-18-23(33(38)39)13-16-29(28)37(32)24-9-5-2-6-10-24/h1,3-4,7-8,11-19,24H,2,5-6,9-10,34H2,(H,38,39).
What are the key properties of 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 544.68 g/mol, XLogP of 8.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).