N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C29H23Cl2N3O3S2 — CID 22188729

About N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188729) has the molecular formula C29H23Cl2N3O3S2 and a molecular weight of 596.56 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188729
• Molecular Formula: C29H23Cl2N3O3S2
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.06
• IUPAC Name: N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C29H23Cl2N3O3S2/c1-18(27(35)33-25-16-21(30)7-12-24(25)31)39-23-10-8-22(9-11-23)32-29(37)26(15-19-13-14-38-17-19)34-28(36)20-5-3-2-4-6-20/h2-18H,1H3,(H,32,37)(H,33,35)(H,34,36)/b26-15-
• InChIKey: WQBMQSZBKUGFLS-YSMPRRRNSA-N
• XLogP: 7.58
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	7.58
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-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188729) is N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is WQBMQSZBKUGFLS-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3S2/c1-18(27(35)33-25-16-21(30)7-12-24(25)31)39-23-10-8-22(9-11-23)32-29(37)26(15-19-13-14-38-17-19)34-28(36)20-5-3-2-4-6-20/h2-18H,1H3,(H,32,37)(H,33,35)(H,34,36)/b26-15-.

What are the key properties of N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 596.56 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).