2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C31H24ClNO4S — CID 59335825

IUPAC2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C31H24ClNO4S/c32-25-11-8-22(9-12-25)23-10-15-28-24(17-23)18-29(38-28)30(34)33-27(31(35)36)16-20-6-13-26(14-7-20)37-19-21-4-2-1-3-5-21/h1-15,17-18,27H,16,19H2,(H,33,34)(H,35,36)
InChIKeyUCXBGBXPBKOZEO-UHFFFAOYSA-N
MW542.06 g/mol
LogP7.23
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335825) has the molecular formula C31H24ClNO4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335825
Molecular FormulaC31H24ClNO4S
Molecular Weight542.06 g/mol
Exact Mass541.11
IUPAC Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C31H24ClNO4S/c32-25-11-8-22(9-12-25)23-10-15-28-24(17-23)18-29(38-28)30(34)33-27(31(35)36)16-20-6-13-26(14-7-20)37-19-21-4-2-1-3-5-21/h1-15,17-18,27H,16,19H2,(H,33,34)(H,35,36)
InChIKeyUCXBGBXPBKOZEO-UHFFFAOYSA-N
XLogP7.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335825) is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is UCXBGBXPBKOZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4S/c32-25-11-8-22(9-12-25)23-10-15-28-24(17-23)18-29(38-28)30(34)33-27(31(35)36)16-20-6-13-26(14-7-20)37-19-21-4-2-1-3-5-21/h1-15,17-18,27H,16,19H2,(H,33,34)(H,35,36).
What are the key properties of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 542.06 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).