2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid

C25H18ClNO3S — CID 155545617

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/Cc2ccccc2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H18ClNO3S/c26-22-19-11-4-5-12-21(19)31-23(22)24(28)27-20-15-17(13-14-18(20)25(29)30)10-6-9-16-7-2-1-3-8-16/h1-8,10-15H,9H2,(H,27,28)(H,29,30)/b10-6+
InChIKeyDMNGYJGJHJYJLF-UXBLZVDNSA-N
MW447.94 g/mol
LogP6.76
Rot. Bonds6

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid (PubChem CID 155545617) has the molecular formula C25H18ClNO3S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid
PubChem CID155545617
Molecular FormulaC25H18ClNO3S
Molecular Weight447.94 g/mol
Exact Mass447.07
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/Cc2ccccc2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H18ClNO3S/c26-22-19-11-4-5-12-21(19)31-23(22)24(28)27-20-15-17(13-14-18(20)25(29)30)10-6-9-16-7-2-1-3-8-16/h1-8,10-15H,9H2,(H,27,28)(H,29,30)/b10-6+
InChIKeyDMNGYJGJHJYJLF-UXBLZVDNSA-N
XLogP6.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid (CID 155545617) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/Cc2ccccc2)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid?
The InChIKey is DMNGYJGJHJYJLF-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H18ClNO3S/c26-22-19-11-4-5-12-21(19)31-23(22)24(28)27-20-15-17(13-14-18(20)25(29)30)10-6-9-16-7-2-1-3-8-16/h1-8,10-15H,9H2,(H,27,28)(H,29,30)/b10-6+.
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid has a molecular weight of 447.94 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid is sourced from PubChem (CID 155545617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).