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

C20H14BrFN2O5S — CID 155577484

IUPAC2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OC)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C20H14BrFN2O5S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)18-23-11-7-4-8(19(25)26)15(28-2)14(11)24-18/h4-7H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIKQQVEQLCCMYPM-UHFFFAOYSA-N
MW493.31 g/mol
LogP5.23
Rot. Bonds5

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

2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid (PubChem CID 155577484) has the molecular formula C20H14BrFN2O5S and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid
PubChem CID155577484
Molecular FormulaC20H14BrFN2O5S
Molecular Weight493.31 g/mol
Exact Mass491.98
IUPAC Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OC)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C20H14BrFN2O5S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)18-23-11-7-4-8(19(25)26)15(28-2)14(11)24-18/h4-7H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIKQQVEQLCCMYPM-UHFFFAOYSA-N
XLogP5.23
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid (CID 155577484) is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid is CCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OC)c(C(=O)O)ccc2[nH]1.
What is the InChIKey of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid?
The InChIKey is IKQQVEQLCCMYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O5S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)18-23-11-7-4-8(19(25)26)15(28-2)14(11)24-18/h4-7H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid?
2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid has a molecular weight of 493.31 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155577484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).