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

C36H37N3O7S — CID 19308367

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

N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308367) has the molecular formula C36H37N3O7S and a molecular weight of 655.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308367
• Molecular Formula: C36H37N3O7S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C36H37N3O7S/c1-6-33(36(42)38-28-17-16-26(43-2)22-31(28)45-4)47-27-14-10-13-25(21-27)37-35(41)29(39-34(40)24-11-8-7-9-12-24)19-23-15-18-30(44-3)32(20-23)46-5/h7-22,33H,6H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+
• InChIKey: WMJVTYGFBRZWDQ-VUTHCHCSSA-N
• XLogP: 6.64
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308367) is N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(OC)cc1OC.

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

The InChIKey is WMJVTYGFBRZWDQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C36H37N3O7S/c1-6-33(36(42)38-28-17-16-26(43-2)22-31(28)45-4)47-27-14-10-13-25(21-27)37-35(41)29(39-34(40)24-11-8-7-9-12-24)19-23-15-18-30(44-3)32(20-23)46-5/h7-22,33H,6H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+.

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

N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.77 g/mol, XLogP of 6.64, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).