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

C23H14Cl2N2O4S — CID 57331341

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H14Cl2N2O4S/c24-13-6-8-14(9-7-13)26-21(28)12-5-10-15(23(30)31)17(11-12)27-22(29)20-19(25)16-3-1-2-4-18(16)32-20/h1-11H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyMEAQNNIWHNDZKL-UHFFFAOYSA-N
MW485.35 g/mol
LogP6.41
Rot. Bonds5

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid (PubChem CID 57331341) has the molecular formula C23H14Cl2N2O4S and a molecular weight of 485.35 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
PubChem CID57331341
Molecular FormulaC23H14Cl2N2O4S
Molecular Weight485.35 g/mol
Exact Mass484.01
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H14Cl2N2O4S/c24-13-6-8-14(9-7-13)26-21(28)12-5-10-15(23(30)31)17(11-12)27-22(29)20-19(25)16-3-1-2-4-18(16)32-20/h1-11H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyMEAQNNIWHNDZKL-UHFFFAOYSA-N
XLogP6.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid (CID 57331341) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
The InChIKey is MEAQNNIWHNDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O4S/c24-13-6-8-14(9-7-13)26-21(28)12-5-10-15(23(30)31)17(11-12)27-22(29)20-19(25)16-3-1-2-4-18(16)32-20/h1-11H,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid has a molecular weight of 485.35 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 57331341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).