N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H32N4O7S — CID 19308236

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308236) has the molecular formula C34H32N4O7S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308236
• Molecular Formula: C34H32N4O7S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1OC
• InChI: InChI=1S/C34H32N4O7S/c1-21-13-15-26(38(42)43)20-28(21)36-32(39)22(2)46-27-12-8-11-25(19-27)35-34(41)29(37-33(40)24-9-6-5-7-10-24)17-23-14-16-30(44-3)31(18-23)45-4/h5-20,22H,1-4H3,(H,35,41)(H,36,39)(H,37,40)/b29-17+
• InChIKey: UYRSAOIZXWNNSM-STBIYBPSSA-N
• XLogP: 6.45
• TPSA: 148.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19308236) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1OC.

What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UYRSAOIZXWNNSM-STBIYBPSSA-N. The full InChI is InChI=1S/C34H32N4O7S/c1-21-13-15-26(38(42)43)20-28(21)36-32(39)22(2)46-27-12-8-11-25(19-27)35-34(41)29(37-33(40)24-9-6-5-7-10-24)17-23-14-16-30(44-3)31(18-23)45-4/h5-20,22H,1-4H3,(H,35,41)(H,36,39)(H,37,40)/b29-17+.

What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.72 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).