5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid

C25H16Cl2N2O7S — CID 155559475

IUPAC5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2N2O7S/c26-12-5-7-13(8-6-12)28-23(32)16-9-17(15(25(34)35)10-18(16)36-11-20(30)31)29-24(33)22-21(27)14-3-1-2-4-19(14)37-22/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyVLVCWPITBPQRQF-UHFFFAOYSA-N
MW559.38 g/mol
LogP5.87
Rot. Bonds8

About 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid

5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid (PubChem CID 155559475) has the molecular formula C25H16Cl2N2O7S and a molecular weight of 559.38 g/mol. Its IUPAC name is 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
PubChem CID155559475
Molecular FormulaC25H16Cl2N2O7S
Molecular Weight559.38 g/mol
Exact Mass558.01
IUPAC Name5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2N2O7S/c26-12-5-7-13(8-6-12)28-23(32)16-9-17(15(25(34)35)10-18(16)36-11-20(30)31)29-24(33)22-21(27)14-3-1-2-4-19(14)37-22/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyVLVCWPITBPQRQF-UHFFFAOYSA-N
XLogP5.87
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic 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 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid (CID 155559475) is 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid is O=C(O)COc1cc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The InChIKey is VLVCWPITBPQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O7S/c26-12-5-7-13(8-6-12)28-23(32)16-9-17(15(25(34)35)10-18(16)36-11-20(30)31)29-24(33)22-21(27)14-3-1-2-4-19(14)37-22/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid has a molecular weight of 559.38 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 155559475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).