N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C31H29N3O3S2 — CID 19312965

About N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312965) has the molecular formula C31H29N3O3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312965
• Molecular Formula: C31H29N3O3S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H29N3O3S2/c1-3-28(31(37)32-23-16-14-21(2)15-17-23)39-26-12-7-11-24(19-26)33-30(36)27(20-25-13-8-18-38-25)34-29(35)22-9-5-4-6-10-22/h4-20,28H,3H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)/b27-20-
• InChIKey: JFGAJYMWHOUNBI-OOAXWGSJSA-N
• XLogP: 6.98
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	6.98
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-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312965) is N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is JFGAJYMWHOUNBI-OOAXWGSJSA-N. The full InChI is InChI=1S/C31H29N3O3S2/c1-3-28(31(37)32-23-16-14-21(2)15-17-23)39-26-12-7-11-24(19-26)33-30(36)27(20-25-13-8-18-38-25)34-29(35)22-9-5-4-6-10-22/h4-20,28H,3H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)/b27-20-.

What are the key properties of N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 555.73 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).