N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C39H33N5O4S2 — CID 19715036

About N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19715036) has the molecular formula C39H33N5O4S2 and a molecular weight of 699.86 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19715036
• Molecular Formula: C39H33N5O4S2
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.20
• IUPAC Name: N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1c(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C39H33N5O4S2/c1-26-34(39(48)44(43(26)2)30-17-10-5-11-18-30)42-38(47)35(27-13-6-3-7-14-27)50-31-22-20-29(21-23-31)40-37(46)33(25-32-19-12-24-49-32)41-36(45)28-15-8-4-9-16-28/h3-25,35H,1-2H3,(H,40,46)(H,41,45)(H,42,47)/b33-25-
• InChIKey: IVHFQYXTJLCDFZ-IVQJCJPDSA-N
• XLogP: 7.43
• TPSA: 114.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19715036) is N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1c(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is IVHFQYXTJLCDFZ-IVQJCJPDSA-N. The full InChI is InChI=1S/C39H33N5O4S2/c1-26-34(39(48)44(43(26)2)30-17-10-5-11-18-30)42-38(47)35(27-13-6-3-7-14-27)50-31-22-20-29(21-23-31)40-37(46)33(25-32-19-12-24-49-32)41-36(45)28-15-8-4-9-16-28/h3-25,35H,1-2H3,(H,40,46)(H,41,45)(H,42,47)/b33-25-.

What are the key properties of N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 699.86 g/mol, XLogP of 7.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).