N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C30H27N3O3S2 — CID 19312889

About N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312889) has the molecular formula C30H27N3O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312889
• Molecular Formula: C30H27N3O3S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C30H27N3O3S2/c1-20-14-21(2)16-24(15-20)31-28(34)19-38-25-11-6-10-23(17-25)32-30(36)27(18-26-12-7-13-37-26)33-29(35)22-8-4-3-5-9-22/h3-18H,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/b27-18-
• InChIKey: SEUSQKYKDMJZHY-IMRQLAEWSA-N
• XLogP: 6.51
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.51
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-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312889) is N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is SEUSQKYKDMJZHY-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H27N3O3S2/c1-20-14-21(2)16-24(15-20)31-28(34)19-38-25-11-6-10-23(17-25)32-30(36)27(18-26-12-7-13-37-26)33-29(35)22-8-4-3-5-9-22/h3-18H,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/b27-18-.

What are the key properties of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 541.70 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).