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

C36H29BrClN3O4S — CID 99679433

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

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679433) has the molecular formula C36H29BrClN3O4S and a molecular weight of 715.07 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679433
• Molecular Formula: C36H29BrClN3O4S
• Molecular Weight: 715.07 g/mol
• Exact Mass: 713.08
• IUPAC Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C36H29BrClN3O4S/c1-22-30(38)9-6-10-31(22)40-34(42)23(2)46-29-18-15-27(16-19-29)39-36(44)32(41-35(43)25-7-4-3-5-8-25)21-28-17-20-33(45-28)24-11-13-26(37)14-12-24/h3-21,23H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b32-21-/t23-/m1/s1
• InChIKey: UXPMWYBBSQCEGJ-GIALDPDPSA-N
• XLogP: 9.20
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.07
LogP ≤ 5	9.20
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-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679433) is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]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-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)NC(=O)c2ccccc2)cc1.

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

The InChIKey is UXPMWYBBSQCEGJ-GIALDPDPSA-N. The full InChI is InChI=1S/C36H29BrClN3O4S/c1-22-30(38)9-6-10-31(22)40-34(42)23(2)46-29-18-15-27(16-19-29)39-36(44)32(41-35(43)25-7-4-3-5-8-25)21-28-17-20-33(45-28)24-11-13-26(37)14-12-24/h3-21,23H,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b32-21-/t23-/m1/s1.

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

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-[4-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 715.07 g/mol, XLogP of 9.20, 10 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-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).