2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid

C22H14ClN3O4S — CID 155549750

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C22H14ClN3O4S/c23-18-14-5-1-2-6-16(14)31-19(18)21(28)25-15-11-12(8-9-13(15)22(29)30)20(27)26-17-7-3-4-10-24-17/h1-11H,(H,25,28)(H,29,30)(H,24,26,27)
InChIKeyNCZADJHNNDNMNV-UHFFFAOYSA-N
MW451.89 g/mol
LogP5.15
Rot. Bonds5

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid (PubChem CID 155549750) has the molecular formula C22H14ClN3O4S and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid
PubChem CID155549750
Molecular FormulaC22H14ClN3O4S
Molecular Weight451.89 g/mol
Exact Mass451.04
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C22H14ClN3O4S/c23-18-14-5-1-2-6-16(14)31-19(18)21(28)25-15-11-12(8-9-13(15)22(29)30)20(27)26-17-7-3-4-10-24-17/h1-11H,(H,25,28)(H,29,30)(H,24,26,27)
InChIKeyNCZADJHNNDNMNV-UHFFFAOYSA-N
XLogP5.15
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid (CID 155549750) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid is O=C(Nc1ccccn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid?
The InChIKey is NCZADJHNNDNMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4S/c23-18-14-5-1-2-6-16(14)31-19(18)21(28)25-15-11-12(8-9-13(15)22(29)30)20(27)26-17-7-3-4-10-24-17/h1-11H,(H,25,28)(H,29,30)(H,24,26,27).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid has a molecular weight of 451.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 155549750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).