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

C44H35BrN4O3S — CID 19321529

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321529) has the molecular formula C44H35BrN4O3S and a molecular weight of 779.76 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321529
• Molecular Formula: C44H35BrN4O3S
• Molecular Weight: 779.76 g/mol
• Exact Mass: 778.16
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(Br)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)ccc21
• InChI: InChI=1S/C44H35BrN4O3S/c1-2-49-39-19-10-9-18-36(39)37-28-34(24-25-40(37)49)47-44(52)41(30-12-5-3-6-13-30)53-35-17-11-16-33(27-35)46-43(51)38(26-29-20-22-32(45)23-21-29)48-42(50)31-14-7-4-8-15-31/h3-28,41H,2H2,1H3,(H,46,51)(H,47,52)(H,48,50)/b38-26-
• InChIKey: QKHPNXKQCKEXTP-HBAMXUDRSA-N
• XLogP: 10.46
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.76
LogP ≤ 5	10.46
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-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321529) is N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(Br)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)ccc21.

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

The InChIKey is QKHPNXKQCKEXTP-HBAMXUDRSA-N. The full InChI is InChI=1S/C44H35BrN4O3S/c1-2-49-39-19-10-9-18-36(39)37-28-34(24-25-40(37)49)47-44(52)41(30-12-5-3-6-13-30)53-35-17-11-16-33(27-35)46-43(51)38(26-29-20-22-32(45)23-21-29)48-42(50)31-14-7-4-8-15-31/h3-28,41H,2H2,1H3,(H,46,51)(H,47,52)(H,48,50)/b38-26-.

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 779.76 g/mol, XLogP of 10.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).