N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C31H24BrN3O5S — CID 99679578

About N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679578) has the molecular formula C31H24BrN3O5S and a molecular weight of 630.52 g/mol. Its IUPAC name is N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679578
• Molecular Formula: C31H24BrN3O5S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.06
• IUPAC Name: N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)o1
• InChI: InChI=1S/C31H24BrN3O5S/c1-19-10-15-24(40-19)17-26(34-29(37)20-6-3-2-4-7-20)30(38)33-22-8-5-9-25(16-22)41-27-18-28(36)35(31(27)39)23-13-11-21(32)12-14-23/h2-17,27H,18H2,1H3,(H,33,38)(H,34,37)/b26-17+/t27-/m0/s1
• InChIKey: KTVYQPANGBBROF-DVFLESNOSA-N
• XLogP: 6.18
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 99679578) is N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)o1.

What is the InChIKey of N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KTVYQPANGBBROF-DVFLESNOSA-N. The full InChI is InChI=1S/C31H24BrN3O5S/c1-19-10-15-24(40-19)17-26(34-29(37)20-6-3-2-4-7-20)30(38)33-22-8-5-9-25(16-22)41-27-18-28(36)35(31(27)39)23-13-11-21(32)12-14-23/h2-17,27H,18H2,1H3,(H,33,38)(H,34,37)/b26-17+/t27-/m0/s1.

What are the key properties of N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.52 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).