N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C42H34N4O3S2 — CID 19320737

About N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19320737) has the molecular formula C42H34N4O3S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19320737
• Molecular Formula: C42H34N4O3S2
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.21
• IUPAC Name: N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)ccc21
• InChI: InChI=1S/C42H34N4O3S2/c1-2-46-37-19-10-9-18-34(37)35-26-32(20-21-38(35)46)44-42(49)39(29-12-5-3-6-13-29)51-33-17-11-16-31(25-33)43-41(48)36(24-28-22-23-50-27-28)45-40(47)30-14-7-4-8-15-30/h3-27,39H,2H2,1H3,(H,43,48)(H,44,49)(H,45,47)/b36-24-
• InChIKey: PKHUPYREMKVRFG-IBTHDSTKSA-N
• XLogP: 9.76
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	9.76
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-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19320737) is N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)ccc21.

What is the InChIKey of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is PKHUPYREMKVRFG-IBTHDSTKSA-N. The full InChI is InChI=1S/C42H34N4O3S2/c1-2-46-37-19-10-9-18-34(37)35-26-32(20-21-38(35)46)44-42(49)39(29-12-5-3-6-13-29)51-33-17-11-16-31(25-33)43-41(48)36(24-28-22-23-50-27-28)45-40(47)30-14-7-4-8-15-30/h3-27,39H,2H2,1H3,(H,43,48)(H,44,49)(H,45,47)/b36-24-.

What are the key properties of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 706.89 g/mol, XLogP of 9.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).