N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H37N3O5S — CID 19307775

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307775) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307775
• Molecular Formula: C36H37N3O5S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-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)Nc1cc(C)ccc1C
• InChI: InChI=1S/C36H37N3O5S/c1-6-33(36(42)38-30-19-23(2)15-16-24(30)3)45-29-14-10-13-27(21-29)37-35(41)31(39-34(40)25-11-8-7-9-12-25)20-26-17-18-28(43-4)22-32(26)44-5/h7-22,33H,6H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)/b31-20+
• InChIKey: KGXDAUUHKVEVCI-AJBULDERSA-N
• XLogP: 7.24
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307775) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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)Nc1cc(C)ccc1C.

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

The InChIKey is KGXDAUUHKVEVCI-AJBULDERSA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-6-33(36(42)38-30-19-23(2)15-16-24(30)3)45-29-14-10-13-27(21-29)37-35(41)31(39-34(40)25-11-8-7-9-12-25)20-26-17-18-28(43-4)22-32(26)44-5/h7-22,33H,6H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)/b31-20+.

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 623.78 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).