2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

C29H22N4O4S — CID 19808342

About 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19808342) has the molecular formula C29H22N4O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19808342
• Molecular Formula: C29H22N4O4S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: N#CC(C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2
• InChI: InChI=1S/C29H22N4O4S/c30-16-21(28(35)31-23(29(36)37)15-18-9-3-1-4-10-18)27(34)25-22-17-38-24-14-8-7-13-20(24)26(22)33(32-25)19-11-5-2-6-12-19/h1-14,21,23H,15,17H2,(H,31,35)(H,36,37)
• InChIKey: NRJURRPDTDVZQQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 19808342) is 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is N#CC(C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2.

What is the InChIKey of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NRJURRPDTDVZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4S/c30-16-21(28(35)31-23(29(36)37)15-18-9-3-1-4-10-18)27(34)25-22-17-38-24-14-8-7-13-20(24)26(22)33(32-25)19-11-5-2-6-12-19/h1-14,21,23H,15,17H2,(H,31,35)(H,36,37).

What are the key properties of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 522.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19808342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).