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

C23H13Cl2FN2O4S — CID 57331342

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H13Cl2FN2O4S/c24-12-6-8-16(15(26)10-12)27-21(29)11-5-7-13(23(31)32)17(9-11)28-22(30)20-19(25)14-3-1-2-4-18(14)33-20/h1-10H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyDCSLANNPGMCIOD-UHFFFAOYSA-N
MW503.34 g/mol
LogP6.55
Rot. Bonds5

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid (PubChem CID 57331342) has the molecular formula C23H13Cl2FN2O4S and a molecular weight of 503.34 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid
PubChem CID57331342
Molecular FormulaC23H13Cl2FN2O4S
Molecular Weight503.34 g/mol
Exact Mass502.00
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H13Cl2FN2O4S/c24-12-6-8-16(15(26)10-12)27-21(29)11-5-7-13(23(31)32)17(9-11)28-22(30)20-19(25)14-3-1-2-4-18(14)33-20/h1-10H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyDCSLANNPGMCIOD-UHFFFAOYSA-N
XLogP6.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 56.55
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-chloro-2-fluorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid (CID 57331342) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid is O=C(Nc1ccc(Cl)cc1F)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid?
The InChIKey is DCSLANNPGMCIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN2O4S/c24-12-6-8-16(15(26)10-12)27-21(29)11-5-7-13(23(31)32)17(9-11)28-22(30)20-19(25)14-3-1-2-4-18(14)33-20/h1-10H,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid has a molecular weight of 503.34 g/mol, XLogP of 6.55, 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-chloro-2-fluorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 57331342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).