N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H37N3O6S — CID 19308381

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308381) has the molecular formula C36H37N3O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308381
• Molecular Formula: C36H37N3O6S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.24
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C36H37N3O6S/c1-5-33(36(42)38-28-17-10-11-18-30(28)45-6-2)46-27-16-12-15-26(23-27)37-35(41)29(39-34(40)25-13-8-7-9-14-25)21-24-19-20-31(43-3)32(22-24)44-4/h7-23,33H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b29-21+
• InChIKey: KTGZYADYSYFPLR-XHLNEMQHSA-N
• XLogP: 7.02
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19308381) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-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-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1.

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

The InChIKey is KTGZYADYSYFPLR-XHLNEMQHSA-N. The full InChI is InChI=1S/C36H37N3O6S/c1-5-33(36(42)38-28-17-10-11-18-30(28)45-6-2)46-27-16-12-15-26(23-27)37-35(41)29(39-34(40)25-13-8-7-9-14-25)21-24-19-20-31(43-3)32(22-24)44-4/h7-23,33H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b29-21+.

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

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 639.77 g/mol, XLogP of 7.02, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).