N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C31H28ClN3O4S2 — CID 19312134

About N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312134) has the molecular formula C31H28ClN3O4S2 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312134
• Molecular Formula: C31H28ClN3O4S2
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.12
• IUPAC Name: N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C31H28ClN3O4S2/c1-3-28(31(38)34-25-17-22(32)12-13-27(25)39-2)41-24-11-7-10-23(18-24)33-30(37)26(16-20-14-15-40-19-20)35-29(36)21-8-5-4-6-9-21/h4-19,28H,3H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)/b26-16-
• InChIKey: AGGHLJSPUJVRLK-QQXSKIMKSA-N
• XLogP: 7.33
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312134) is N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC.

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

The InChIKey is AGGHLJSPUJVRLK-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H28ClN3O4S2/c1-3-28(31(38)34-25-17-22(32)12-13-27(25)39-2)41-24-11-7-10-23(18-24)33-30(37)26(16-20-14-15-40-19-20)35-29(36)21-8-5-4-6-9-21/h4-19,28H,3H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)/b26-16-.

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

N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 606.17 g/mol, XLogP of 7.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).