N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C44H35N5O5S — CID 19713722

About N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713722) has the molecular formula C44H35N5O5S and a molecular weight of 745.86 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713722
• Molecular Formula: C44H35N5O5S
• Molecular Weight: 745.86 g/mol
• Exact Mass: 745.24
• IUPAC Name: N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)c3ccccc3)ccc21
• InChI: InChI=1S/C44H35N5O5S/c1-2-48-39-20-12-10-18-35(39)36-28-33(23-26-40(36)48)46-44(52)41(29-13-5-3-6-14-29)55-34-24-21-32(22-25-34)45-43(51)37(47-42(50)30-15-7-4-8-16-30)27-31-17-9-11-19-38(31)49(53)54/h3-28,41H,2H2,1H3,(H,45,51)(H,46,52)(H,47,50)/b37-27-
• InChIKey: MOAPCMFLMNHVJB-QOSQFQCFSA-N
• XLogP: 9.60
• TPSA: 135.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.86
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19713722) is N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)c3ccccc3)ccc21.

What is the InChIKey of N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MOAPCMFLMNHVJB-QOSQFQCFSA-N. The full InChI is InChI=1S/C44H35N5O5S/c1-2-48-39-20-12-10-18-35(39)36-28-33(23-26-40(36)48)46-44(52)41(29-13-5-3-6-14-29)55-34-24-21-32(22-25-34)45-43(51)37(47-42(50)30-15-7-4-8-16-30)27-31-17-9-11-19-38(31)49(53)54/h3-28,41H,2H2,1H3,(H,45,51)(H,46,52)(H,47,50)/b37-27-.

What are the key properties of N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 745.86 g/mol, XLogP of 9.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).