4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid

C18H11BrFN3O4S — CID 155577478

IUPAC4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C18H11BrFN3O4S/c1-27-13-6(16(21)24)2-5-9-12(13)23-17(22-9)11-10-7(19)3-4-8(20)14(10)28-15(11)18(25)26/h2-5H,1H3,(H2,21,24)(H,22,23)(H,25,26)
InChIKeyXOFGNTQPFGFSTN-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.15
Rot. Bonds4

About 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid

4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577478) has the molecular formula C18H11BrFN3O4S and a molecular weight of 464.27 g/mol. Its IUPAC name is 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577478
Molecular FormulaC18H11BrFN3O4S
Molecular Weight464.27 g/mol
Exact Mass462.96
IUPAC Name4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C18H11BrFN3O4S/c1-27-13-6(16(21)24)2-5-9-12(13)23-17(22-9)11-10-7(19)3-4-8(20)14(10)28-15(11)18(25)26/h2-5H,1H3,(H2,21,24)(H,22,23)(H,25,26)
InChIKeyXOFGNTQPFGFSTN-UHFFFAOYSA-N
XLogP4.15
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 155577478) is 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is COc1c(C(N)=O)ccc2[nH]c(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)nc12.
What is the InChIKey of 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is XOFGNTQPFGFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O4S/c1-27-13-6(16(21)24)2-5-9-12(13)23-17(22-9)11-10-7(19)3-4-8(20)14(10)28-15(11)18(25)26/h2-5H,1H3,(H2,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 464.27 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).