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

C35H34ClN3O5S — CID 19307478

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

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307478) has the molecular formula C35H34ClN3O5S and a molecular weight of 644.19 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307478
• Molecular Formula: C35H34ClN3O5S
• Molecular Weight: 644.19 g/mol
• Exact Mass: 643.19
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C35H34ClN3O5S/c1-5-31(35(42)38-26-18-17-22(2)28(36)21-26)45-27-15-10-14-25(20-27)37-34(41)29(39-33(40)23-11-7-6-8-12-23)19-24-13-9-16-30(43-3)32(24)44-4/h6-21,31H,5H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+
• InChIKey: AAHFIJHQHWVEGU-VUTHCHCSSA-N
• XLogP: 7.58
• 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	644.19
LogP ≤ 5	7.58
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)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307478) is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is AAHFIJHQHWVEGU-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H34ClN3O5S/c1-5-31(35(42)38-26-18-17-22(2)28(36)21-26)45-27-15-10-14-25(20-27)37-34(41)29(39-33(40)23-11-7-6-8-12-23)19-24-13-9-16-30(43-3)32(24)44-4/h6-21,31H,5H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+.

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

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 644.19 g/mol, XLogP of 7.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).