N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H31BrClN3O4S — CID 99679534

About N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679534) has the molecular formula C41H31BrClN3O4S and a molecular weight of 777.14 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679534
• Molecular Formula: C41H31BrClN3O4S
• Molecular Weight: 777.14 g/mol
• Exact Mass: 775.09
• IUPAC Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C41H31BrClN3O4S/c1-26-12-17-32(24-35(26)43)45-41(49)38(28-8-4-2-5-9-28)51-34-21-18-31(19-22-34)44-40(48)36(46-39(47)29-10-6-3-7-11-29)25-33-20-23-37(50-33)27-13-15-30(42)16-14-27/h2-25,38H,1H3,(H,44,48)(H,45,49)(H,46,47)/b36-25-/t38-/m1/s1
• InChIKey: DOMHMRUNNWICGC-UXUIJJIKSA-N
• XLogP: 10.55
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.14
LogP ≤ 5	10.55
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-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679534) is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl.

What is the InChIKey of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DOMHMRUNNWICGC-UXUIJJIKSA-N. The full InChI is InChI=1S/C41H31BrClN3O4S/c1-26-12-17-32(24-35(26)43)45-41(49)38(28-8-4-2-5-9-28)51-34-21-18-31(19-22-34)44-40(48)36(46-39(47)29-10-6-3-7-11-29)25-33-20-23-37(50-33)27-13-15-30(42)16-14-27/h2-25,38H,1H3,(H,44,48)(H,45,49)(H,46,47)/b36-25-/t38-/m1/s1.

What are the key properties of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 777.14 g/mol, XLogP of 10.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).