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

C33H24ClNO4S — CID 59335612

IUPAC3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O)c1cc2cc(C#Cc3ccccc3)ccc2s1
InChIInChI=1S/C33H24ClNO4S/c34-27-13-8-25(9-14-27)21-39-28-15-10-24(11-16-28)19-29(33(37)38)35-32(36)31-20-26-18-23(12-17-30(26)40-31)7-6-22-4-2-1-3-5-22/h1-5,8-18,20,29H,19,21H2,(H,35,36)(H,37,38)
InChIKeyLARWPBBXGPQVOA-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.96
Rot. Bonds8

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

3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (PubChem CID 59335612) has the molecular formula C33H24ClNO4S and a molecular weight of 566.08 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
PubChem CID59335612
Molecular FormulaC33H24ClNO4S
Molecular Weight566.08 g/mol
Exact Mass565.11
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O)c1cc2cc(C#Cc3ccccc3)ccc2s1
InChIInChI=1S/C33H24ClNO4S/c34-27-13-8-25(9-14-27)21-39-28-15-10-24(11-16-28)19-29(33(37)38)35-32(36)31-20-26-18-23(12-17-30(26)40-31)7-6-22-4-2-1-3-5-22/h1-5,8-18,20,29H,19,21H2,(H,35,36)(H,37,38)
InChIKeyLARWPBBXGPQVOA-UHFFFAOYSA-N
XLogP6.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 68667367
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (CID 59335612) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is O=C(NC(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O)c1cc2cc(C#Cc3ccccc3)ccc2s1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is LARWPBBXGPQVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClNO4S/c34-27-13-8-25(9-14-27)21-39-28-15-10-24(11-16-28)19-29(33(37)38)35-32(36)31-20-26-18-23(12-17-30(26)40-31)7-6-22-4-2-1-3-5-22/h1-5,8-18,20,29H,19,21H2,(H,35,36)(H,37,38).
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 566.08 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59335612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).