4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid

C19H12Cl2N2O4S — CID 155577436

IUPAC4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(Cl)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C19H12Cl2N2O4S/c1-2-27-19(26)16-13(12-9(20)4-3-5-11(12)28-16)17-22-10-7-6-8(18(24)25)14(21)15(10)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyLMKKFQAHSAYGQS-UHFFFAOYSA-N
MW435.29 g/mol
LogP5.63
Rot. Bonds4

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

4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid (PubChem CID 155577436) has the molecular formula C19H12Cl2N2O4S and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid
PubChem CID155577436
Molecular FormulaC19H12Cl2N2O4S
Molecular Weight435.29 g/mol
Exact Mass433.99
IUPAC Name4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(Cl)c(C(=O)O)ccc2[nH]1
InChIInChI=1S/C19H12Cl2N2O4S/c1-2-27-19(26)16-13(12-9(20)4-3-5-11(12)28-16)17-22-10-7-6-8(18(24)25)14(21)15(10)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyLMKKFQAHSAYGQS-UHFFFAOYSA-N
XLogP5.63
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid (CID 155577436) is 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(Cl)c(C(=O)O)ccc2[nH]1.
What is the InChIKey of 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid?
The InChIKey is LMKKFQAHSAYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4S/c1-2-27-19(26)16-13(12-9(20)4-3-5-11(12)28-16)17-22-10-7-6-8(18(24)25)14(21)15(10)23-17/h3-7H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid?
4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid has a molecular weight of 435.29 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155577436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).