N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C40H37N3O3S — CID 19312670

About N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312670) has the molecular formula C40H37N3O3S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312670
• Molecular Formula: C40H37N3O3S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.26
• IUPAC Name: N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C40H37N3O3S/c1-4-37(40(46)42-35-23-18-27(2)24-28(35)3)47-34-17-11-16-33(26-34)41-39(45)36(43-38(44)32-14-9-6-10-15-32)25-29-19-21-31(22-20-29)30-12-7-5-8-13-30/h5-26,37H,4H2,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b36-25+
• InChIKey: JLAQXTGUIHHMSK-YRRMYEEHSA-N
• XLogP: 8.89
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312670) is N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)cc1C.

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

The InChIKey is JLAQXTGUIHHMSK-YRRMYEEHSA-N. The full InChI is InChI=1S/C40H37N3O3S/c1-4-37(40(46)42-35-23-18-27(2)24-28(35)3)47-34-17-11-16-33(26-34)41-39(45)36(43-38(44)32-14-9-6-10-15-32)25-29-19-21-31(22-20-29)30-12-7-5-8-13-30/h5-26,37H,4H2,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b36-25+.

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

N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 639.82 g/mol, XLogP of 8.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).