N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C38H35N3O4S — CID 19058931

About N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19058931) has the molecular formula C38H35N3O4S and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19058931
• Molecular Formula: C38H35N3O4S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.23
• IUPAC Name: N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(C)cc3)o2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C38H35N3O4S/c1-4-27-12-8-9-26(3)36(27)41-35(42)24-46-32-20-17-30(18-21-32)39-38(44)33(40-37(43)29-10-6-5-7-11-29)23-31-19-22-34(45-31)28-15-13-25(2)14-16-28/h5-23H,4,24H2,1-3H3,(H,39,44)(H,40,43)(H,41,42)/b33-23-
• InChIKey: XPUKNHOBVNJSNV-SNCSUOKWSA-N
• XLogP: 8.27
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	8.27
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)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 19058931) is N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is CCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(C)cc3)o2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XPUKNHOBVNJSNV-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H35N3O4S/c1-4-27-12-8-9-26(3)36(27)41-35(42)24-46-32-20-17-30(18-21-32)39-38(44)33(40-37(43)29-10-6-5-7-11-29)23-31-19-22-34(45-31)28-15-13-25(2)14-16-28/h5-23H,4,24H2,1-3H3,(H,39,44)(H,40,43)(H,41,42)/b33-23-.

What are the key properties of N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 629.78 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).