N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C40H36ClN3O5S — CID 19312684

About N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312684) has the molecular formula C40H36ClN3O5S and a molecular weight of 706.26 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312684
• Molecular Formula: C40H36ClN3O5S
• Molecular Weight: 706.26 g/mol
• Exact Mass: 705.21
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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)Nc1cc(Cl)c(OC)cc1OC
• InChI: InChI=1S/C40H36ClN3O5S/c1-4-37(40(47)43-33-24-32(41)35(48-2)25-36(33)49-3)50-31-17-11-16-30(23-31)42-39(46)34(44-38(45)29-14-9-6-10-15-29)22-26-18-20-28(21-19-26)27-12-7-5-8-13-27/h5-25,37H,4H2,1-3H3,(H,42,46)(H,43,47)(H,44,45)/b34-22+
• InChIKey: CVQIRXSVMCOCOB-PPOKSSTKSA-N
• XLogP: 8.94
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.26
LogP ≤ 5	8.94
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-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312684) is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-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)Nc1cc(Cl)c(OC)cc1OC.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is CVQIRXSVMCOCOB-PPOKSSTKSA-N. The full InChI is InChI=1S/C40H36ClN3O5S/c1-4-37(40(47)43-33-24-32(41)35(48-2)25-36(33)49-3)50-31-17-11-16-30(23-31)42-39(46)34(44-38(45)29-14-9-6-10-15-29)22-26-18-20-28(21-19-26)27-12-7-5-8-13-27/h5-25,37H,4H2,1-3H3,(H,42,46)(H,43,47)(H,44,45)/b34-22+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 706.26 g/mol, XLogP of 8.94, 13 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-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).