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

C21H16BrFN2O5S — CID 155577434

IUPAC2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C21H16BrFN2O5S/c1-3-29-16-9(20(26)27)5-8-12-15(16)25-19(24-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFPQLQUBICNNOMY-UHFFFAOYSA-N
MW507.34 g/mol
LogP5.62
Rot. Bonds6

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

2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid (PubChem CID 155577434) has the molecular formula C21H16BrFN2O5S and a molecular weight of 507.34 g/mol. Its IUPAC name is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid
PubChem CID155577434
Molecular FormulaC21H16BrFN2O5S
Molecular Weight507.34 g/mol
Exact Mass505.99
IUPAC Name2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C21H16BrFN2O5S/c1-3-29-16-9(20(26)27)5-8-12-15(16)25-19(24-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFPQLQUBICNNOMY-UHFFFAOYSA-N
XLogP5.62
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 55.62
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-ethoxy-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid (CID 155577434) is 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid is CCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(=O)O)ccc2[nH]1.
What is the InChIKey of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid?
The InChIKey is FPQLQUBICNNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O5S/c1-3-29-16-9(20(26)27)5-8-12-15(16)25-19(24-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid?
2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-4-ethoxy-1H-benzimidazole-5-carboxylic acid has a molecular weight of 507.34 g/mol, XLogP of 5.62, 6 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-ethoxy-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155577434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).