N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C41H38N4O3S — CID 19321079

About N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321079) has the molecular formula C41H38N4O3S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321079
• Molecular Formula: C41H38N4O3S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C41H38N4O3S/c1-4-38(41(48)43-31-21-22-37-34(26-31)33-19-9-10-20-36(33)45(37)5-2)49-32-18-12-17-30(25-32)42-40(47)35(24-28-14-11-13-27(3)23-28)44-39(46)29-15-7-6-8-16-29/h6-26,38H,4-5H2,1-3H3,(H,42,47)(H,43,48)(H,44,46)/b35-24+
• InChIKey: UGRZMUTVVSTIOR-JWHWKPFMSA-N
• XLogP: 9.04
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19321079) is N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC.

What is the InChIKey of N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UGRZMUTVVSTIOR-JWHWKPFMSA-N. The full InChI is InChI=1S/C41H38N4O3S/c1-4-38(41(48)43-31-21-22-37-34(26-31)33-19-9-10-20-36(33)45(37)5-2)49-32-18-12-17-30(25-32)42-40(47)35(24-28-14-11-13-27(3)23-28)44-39(46)29-15-7-6-8-16-29/h6-26,38H,4-5H2,1-3H3,(H,42,47)(H,43,48)(H,44,46)/b35-24+.

What are the key properties of N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.85 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).