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

C32H26ClNO4S — CID 59335752

IUPAC2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2ccc(CC(NC(=O)c3cc4cc(-c5ccc(Cl)cc5)ccc4s3)C(=O)O)cc2)c1
InChIInChI=1S/C32H26ClNO4S/c1-20-3-2-4-22(15-20)19-38-27-12-5-21(6-13-27)16-28(32(36)37)34-31(35)30-18-25-17-24(9-14-29(25)39-30)23-7-10-26(33)11-8-23/h2-15,17-18,28H,16,19H2,1H3,(H,34,35)(H,36,37)
InChIKeyNBZGUMLJMPAULO-UHFFFAOYSA-N
MW556.08 g/mol
LogP7.53
Rot. Bonds9

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

2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 59335752) has the molecular formula C32H26ClNO4S and a molecular weight of 556.08 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID59335752
Molecular FormulaC32H26ClNO4S
Molecular Weight556.08 g/mol
Exact Mass555.13
IUPAC Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2ccc(CC(NC(=O)c3cc4cc(-c5ccc(Cl)cc5)ccc4s3)C(=O)O)cc2)c1
InChIInChI=1S/C32H26ClNO4S/c1-20-3-2-4-22(15-20)19-38-27-12-5-21(6-13-27)16-28(32(36)37)34-31(35)30-18-25-17-24(9-14-29(25)39-30)23-7-10-26(33)11-8-23/h2-15,17-18,28H,16,19H2,1H3,(H,34,35)(H,36,37)
InChIKeyNBZGUMLJMPAULO-UHFFFAOYSA-N
XLogP7.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612
(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 68667367
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 159483758
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (CID 59335752) is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid is Cc1cccc(COc2ccc(CC(NC(=O)c3cc4cc(-c5ccc(Cl)cc5)ccc4s3)C(=O)O)cc2)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is NBZGUMLJMPAULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClNO4S/c1-20-3-2-4-22(15-20)19-38-27-12-5-21(6-13-27)16-28(32(36)37)34-31(35)30-18-25-17-24(9-14-29(25)39-30)23-7-10-26(33)11-8-23/h2-15,17-18,28H,16,19H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 556.08 g/mol, XLogP of 7.53, 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-[(3-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59335752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).