3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid

C17H10ClN3O3S — CID 155577439

IUPAC3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1
InChIInChI=1S/C17H10ClN3O3S/c18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h1-6H,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyBIAAHUHZTGHMDL-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.90
Rot. Bonds3

About 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid

3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577439) has the molecular formula C17H10ClN3O3S and a molecular weight of 371.81 g/mol. Its IUPAC name is 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID155577439
Molecular FormulaC17H10ClN3O3S
Molecular Weight371.81 g/mol
Exact Mass371.01
IUPAC Name3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1
InChIInChI=1S/C17H10ClN3O3S/c18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h1-6H,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyBIAAHUHZTGHMDL-UHFFFAOYSA-N
XLogP3.90
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid (CID 155577439) is 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1.
What is the InChIKey of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is BIAAHUHZTGHMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3S/c18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h1-6H,(H2,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 371.81 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).