N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C36H36N4O8S — CID 19314139

About N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314139) has the molecular formula C36H36N4O8S and a molecular weight of 684.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314139
• Molecular Formula: C36H36N4O8S
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.23
• IUPAC Name: N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C36H36N4O8S/c1-6-33(36(43)38-28-16-15-26(40(44)45)17-22(28)2)49-27-14-10-13-25(20-27)37-35(42)29(39-34(41)23-11-8-7-9-12-23)18-24-19-31(47-4)32(48-5)21-30(24)46-3/h7-21,33H,6H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/b29-18+
• InChIKey: PVPBVMWLSIIITB-RDRPBHBLSA-N
• XLogP: 6.85
• TPSA: 158.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314139) is N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C.

What is the InChIKey of N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PVPBVMWLSIIITB-RDRPBHBLSA-N. The full InChI is InChI=1S/C36H36N4O8S/c1-6-33(36(43)38-28-16-15-26(40(44)45)17-22(28)2)49-27-14-10-13-25(20-27)37-35(42)29(39-34(41)23-11-8-7-9-12-23)18-24-19-31(47-4)32(48-5)21-30(24)46-3/h7-21,33H,6H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/b29-18+.

What are the key properties of N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 684.77 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).