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

C19H13BrFN3O4S — CID 155577486

IUPAC4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C19H13BrFN3O4S/c1-2-28-14-7(17(22)25)3-6-10-13(14)24-18(23-10)12-11-8(20)4-5-9(21)15(11)29-16(12)19(26)27/h3-6H,2H2,1H3,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyIDGSPJXEHNHXIQ-UHFFFAOYSA-N
MW478.30 g/mol
LogP4.54
Rot. Bonds5

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

4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577486) has the molecular formula C19H13BrFN3O4S and a molecular weight of 478.30 g/mol. Its IUPAC name is 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577486
Molecular FormulaC19H13BrFN3O4S
Molecular Weight478.30 g/mol
Exact Mass476.98
IUPAC Name4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(=O)O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C19H13BrFN3O4S/c1-2-28-14-7(17(22)25)3-6-10-13(14)24-18(23-10)12-11-8(20)4-5-9(21)15(11)29-16(12)19(26)27/h3-6H,2H2,1H3,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyIDGSPJXEHNHXIQ-UHFFFAOYSA-N
XLogP4.54
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 54.54
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-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 155577486) is 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is CCOc1c(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-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is IDGSPJXEHNHXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O4S/c1-2-28-14-7(17(22)25)3-6-10-13(14)24-18(23-10)12-11-8(20)4-5-9(21)15(11)29-16(12)19(26)27/h3-6H,2H2,1H3,(H2,22,25)(H,23,24)(H,26,27).
What are the key properties of 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid?
4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 478.30 g/mol, XLogP of 4.54, 5 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-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).