N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H34N4O6S — CID 19309819

About N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309819) has the molecular formula C35H34N4O6S and a molecular weight of 638.75 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309819
• Molecular Formula: C35H34N4O6S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.22
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
• InChI: InChI=1S/C35H34N4O6S/c1-4-32(35(42)37-29-19-18-27(39(43)44)20-23(29)3)46-28-16-11-15-26(22-28)36-34(41)30(38-33(40)24-12-7-6-8-13-24)21-25-14-9-10-17-31(25)45-5-2/h6-22,32H,4-5H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)/b30-21+
• InChIKey: CQHLZPOAXMELPJ-MWAVMZGNSA-N
• XLogP: 7.22
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309819) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1.

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

The InChIKey is CQHLZPOAXMELPJ-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H34N4O6S/c1-4-32(35(42)37-29-19-18-27(39(43)44)20-23(29)3)46-28-16-11-15-26(22-28)36-34(41)30(38-33(40)24-12-7-6-8-13-24)21-25-14-9-10-17-31(25)45-5-2/h6-22,32H,4-5H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)/b30-21+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 638.75 g/mol, XLogP of 7.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).