N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C40H34N4O5S — CID 23101712

About N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 23101712) has the molecular formula C40H34N4O5S and a molecular weight of 682.80 g/mol. Its IUPAC name is N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 23101712
• Molecular Formula: C40H34N4O5S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.22
• IUPAC Name: N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: CC1=C(NC(=O)CSc2ccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)C(=O)C(c2ccccc2)N1C
• InChI: InChI=1S/C40H34N4O5S/c1-26-36(38(46)37(44(26)2)28-14-8-4-9-15-28)43-35(45)25-50-32-21-18-30(19-22-32)41-40(48)33(42-39(47)29-16-10-5-11-17-29)24-31-20-23-34(49-31)27-12-6-3-7-13-27/h3-24,37H,25H2,1-2H3,(H,41,48)(H,42,47)(H,43,45)/b33-24+
• InChIKey: JJYQUKLPKCVAGJ-IWBSIUBASA-N
• XLogP: 7.05
• TPSA: 120.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 23101712) is N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is CC1=C(NC(=O)CSc2ccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)C(=O)C(c2ccccc2)N1C.

What is the InChIKey of N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is JJYQUKLPKCVAGJ-IWBSIUBASA-N. The full InChI is InChI=1S/C40H34N4O5S/c1-26-36(38(46)37(44(26)2)28-14-8-4-9-15-28)43-35(45)25-50-32-21-18-30(19-22-32)41-40(48)33(42-39(47)29-16-10-5-11-17-29)24-31-20-23-34(49-31)27-12-6-3-7-13-27/h3-24,37H,25H2,1-2H3,(H,41,48)(H,42,47)(H,43,45)/b33-24+.

What are the key properties of N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 682.80 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).