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

C30H25Cl2N3O3S2 — CID 19312091

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

N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312091) has the molecular formula C30H25Cl2N3O3S2 and a molecular weight of 610.59 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-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-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312091
• Molecular Formula: C30H25Cl2N3O3S2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.07
• IUPAC Name: N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-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)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H25Cl2N3O3S2/c1-2-27(30(38)34-22-11-12-24(31)25(32)17-22)40-23-10-6-9-21(16-23)33-29(37)26(15-19-13-14-39-18-19)35-28(36)20-7-4-3-5-8-20/h3-18,27H,2H2,1H3,(H,33,37)(H,34,38)(H,35,36)/b26-15-
• InChIKey: DXZLHWSAZODZGM-YSMPRRRNSA-N
• XLogP: 7.97
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	7.97
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-(3,4-dichloroanilino)-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-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312091) is N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-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-(3,4-dichloroanilino)-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-(3,4-dichloroanilino)-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)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is DXZLHWSAZODZGM-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3S2/c1-2-27(30(38)34-22-11-12-24(31)25(32)17-22)40-23-10-6-9-21(16-23)33-29(37)26(15-19-13-14-39-18-19)35-28(36)20-7-4-3-5-8-20/h3-18,27H,2H2,1H3,(H,33,37)(H,34,38)(H,35,36)/b26-15-.

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

N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 610.59 g/mol, XLogP of 7.97, 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-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).