3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid

C18H12ClN3O3S — CID 155577470

IUPAC3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C18H12ClN3O3S/c1-22-11-6-5-8(16(20)23)7-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25/h2-7H,1H3,(H2,20,23)(H,24,25)
InChIKeyXGWPDFZXJOXCMA-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.91
Rot. Bonds3

About 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid

3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577470) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID155577470
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC Name3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C18H12ClN3O3S/c1-22-11-6-5-8(16(20)23)7-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25/h2-7H,1H3,(H2,20,23)(H,24,25)
InChIKeyXGWPDFZXJOXCMA-UHFFFAOYSA-N
XLogP3.91
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid (CID 155577470) is 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid is Cn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is XGWPDFZXJOXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c1-22-11-6-5-8(16(20)23)7-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25/h2-7H,1H3,(H2,20,23)(H,24,25).
What are the key properties of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid?
3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 385.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).