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4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid

C17H9BrFN3O3S — CID 155577464

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2nc(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)[nH]c2c1
InChIInChI=1S/C17H9BrFN3O3S/c18-7-2-3-8(19)13-11(7)12(14(26-13)17(24)25)16-21-9-4-1-6(15(20)23)5-10(9)22-16/h1-5H,(H2,20,23)(H,21,22)(H,24,25)
InChIKeyJWQTWFJJRWRECK-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.14
Rot. Bonds3

About 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid

4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577464) has the molecular formula C17H9BrFN3O3S and a molecular weight of 434.25 g/mol. Its IUPAC name is 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577464
Molecular FormulaC17H9BrFN3O3S
Molecular Weight434.25 g/mol
Exact Mass432.95
IUPAC Name4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2nc(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)[nH]c2c1
InChIInChI=1S/C17H9BrFN3O3S/c18-7-2-3-8(19)13-11(7)12(14(26-13)17(24)25)16-21-9-4-1-6(15(20)23)5-10(9)22-16/h1-5H,(H2,20,23)(H,21,22)(H,24,25)
InChIKeyJWQTWFJJRWRECK-UHFFFAOYSA-N
XLogP4.14
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 155577464) is 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2nc(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)[nH]c2c1.
What is the InChIKey of 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is JWQTWFJJRWRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrFN3O3S/c18-7-2-3-8(19)13-11(7)12(14(26-13)17(24)25)16-21-9-4-1-6(15(20)23)5-10(9)22-16/h1-5H,(H2,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 434.25 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(6-carbamoyl-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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