2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid

C19H12BrFN2O4S — CID 155577446

IUPAC2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C19H12BrFN2O4S/c1-2-27-19(26)16-14(13-9(20)4-5-10(21)15(13)28-16)17-22-11-6-3-8(18(24)25)7-12(11)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyHVAXEOKYXNXVRU-UHFFFAOYSA-N
MW463.28 g/mol
LogP5.22
Rot. Bonds4

About 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid

2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 155577446) has the molecular formula C19H12BrFN2O4S and a molecular weight of 463.28 g/mol. Its IUPAC name is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID155577446
Molecular FormulaC19H12BrFN2O4S
Molecular Weight463.28 g/mol
Exact Mass461.97
IUPAC Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C19H12BrFN2O4S/c1-2-27-19(26)16-14(13-9(20)4-5-10(21)15(13)28-16)17-22-11-6-3-8(18(24)25)7-12(11)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyHVAXEOKYXNXVRU-UHFFFAOYSA-N
XLogP5.22
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-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 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid (CID 155577446) is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid is CCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is HVAXEOKYXNXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN2O4S/c1-2-27-19(26)16-14(13-9(20)4-5-10(21)15(13)28-16)17-22-11-6-3-8(18(24)25)7-12(11)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 463.28 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155577446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).