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

C35H35N3O6S — CID 19307795

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307795) has the molecular formula C35H35N3O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307795
• Molecular Formula: C35H35N3O6S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.22
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C35H35N3O6S/c1-5-32(35(41)37-28-16-9-10-17-30(28)43-3)45-27-15-11-14-25(21-27)36-34(40)29(38-33(39)23-12-7-6-8-13-23)20-24-18-19-26(42-2)22-31(24)44-4/h6-22,32H,5H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)/b29-20+
• InChIKey: KDUXZDONVHIREQ-ZTKZIYFRSA-N
• XLogP: 6.63
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	6.63
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-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307795) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1OC.

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

The InChIKey is KDUXZDONVHIREQ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C35H35N3O6S/c1-5-32(35(41)37-28-16-9-10-17-30(28)43-3)45-27-15-11-14-25(21-27)36-34(40)29(38-33(39)23-12-7-6-8-13-23)20-24-18-19-26(42-2)22-31(24)44-4/h6-22,32H,5H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)/b29-20+.

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 625.75 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).