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

C39H33BrN4O3S — CID 19321403

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

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321403) has the molecular formula C39H33BrN4O3S and a molecular weight of 717.69 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321403
• Molecular Formula: C39H33BrN4O3S
• Molecular Weight: 717.69 g/mol
• Exact Mass: 716.15
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Br)c4)NC(=O)c4ccccc4)c3)ccc21
• InChI: InChI=1S/C39H33BrN4O3S/c1-3-44-35-18-8-7-17-32(35)33-24-30(19-20-36(33)44)41-37(45)25(2)48-31-16-10-15-29(23-31)42-39(47)34(22-26-11-9-14-28(40)21-26)43-38(46)27-12-5-4-6-13-27/h4-25H,3H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/b34-22+
• InChIKey: UQMBYSRCDDJLFF-PPOKSSTKSA-N
• XLogP: 9.11
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.69
LogP ≤ 5	9.11
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)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321403) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Br)c4)NC(=O)c4ccccc4)c3)ccc21.

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

The InChIKey is UQMBYSRCDDJLFF-PPOKSSTKSA-N. The full InChI is InChI=1S/C39H33BrN4O3S/c1-3-44-35-18-8-7-17-32(35)33-24-30(19-20-36(33)44)41-37(45)25(2)48-31-16-10-15-29(23-31)42-39(47)34(22-26-11-9-14-28(40)21-26)43-38(46)27-12-5-4-6-13-27/h4-25H,3H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/b34-22+.

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

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 717.69 g/mol, XLogP of 9.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).