N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H34N6O4S — CID 19319815

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319815) has the molecular formula C36H34N6O4S and a molecular weight of 646.77 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319815
• Molecular Formula: C36H34N6O4S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.24
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C36H34N6O4S/c1-24(34(44)39-32-23-33(43)42(40-32)29-14-8-5-9-15-29)47-30-16-10-13-27(22-30)37-36(46)31(38-35(45)26-11-6-4-7-12-26)21-25-17-19-28(20-18-25)41(2)3/h4-22,24H,23H2,1-3H3,(H,37,46)(H,38,45)(H,39,40,44)/b31-21+
• InChIKey: QBZSVMLWYSYMJC-NJZRLIGZSA-N
• XLogP: 5.51
• TPSA: 123.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319815) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is QBZSVMLWYSYMJC-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H34N6O4S/c1-24(34(44)39-32-23-33(43)42(40-32)29-14-8-5-9-15-29)47-30-16-10-13-27(22-30)37-36(46)31(38-35(45)26-11-6-4-7-12-26)21-25-17-19-28(20-18-25)41(2)3/h4-22,24H,23H2,1-3H3,(H,37,46)(H,38,45)(H,39,40,44)/b31-21+.

What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 646.77 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).