(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid

C37H32N2O5S — CID 69127825

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid (PubChem CID 69127825) has the molecular formula C37H32N2O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127825
• Molecular Formula: C37H32N2O5S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.20
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(C(=O)C=Cc2ccsc2)c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C37H32N2O5S/c40-35(20-17-28-21-24-45-26-28)39(30-11-5-2-6-12-30)22-23-44-31-18-15-27(16-19-31)25-34(37(42)43)38-33-14-8-7-13-32(33)36(41)29-9-3-1-4-10-29/h1-21,24,26,34,38H,22-23,25H2,(H,42,43)/t34-/m0/s1
• InChIKey: QCPQGYFHRLNBIT-UMSFTDKQSA-N
• XLogP: 7.21
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid (CID 69127825) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(C(=O)C=Cc2ccsc2)c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid?

The InChIKey is QCPQGYFHRLNBIT-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H32N2O5S/c40-35(20-17-28-21-24-45-26-28)39(30-11-5-2-6-12-30)22-23-44-31-18-15-27(16-19-31)25-34(37(42)43)38-33-14-8-7-13-32(33)36(41)29-9-3-1-4-10-29/h1-21,24,26,34,38H,22-23,25H2,(H,42,43)/t34-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid has a molecular weight of 616.74 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-thiophen-3-ylprop-2-enoyl)anilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).