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

C30H24Cl2N4O3S — CID 22188939

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

N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188939) has the molecular formula C30H24Cl2N4O3S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-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-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188939
• Molecular Formula: C30H24Cl2N4O3S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.09
• IUPAC Name: N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C30H24Cl2N4O3S/c1-19(28(37)35-26-17-22(31)9-14-25(26)32)40-24-12-10-23(11-13-24)34-30(39)27(16-20-6-5-15-33-18-20)36-29(38)21-7-3-2-4-8-21/h2-19H,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-16-
• InChIKey: YPOYNYMIMGEFBO-YUMHPJSZSA-N
• XLogP: 6.92
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	6.92
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-pyridin-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-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22188939) is N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-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-pyridin-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-pyridin-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)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-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is YPOYNYMIMGEFBO-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H24Cl2N4O3S/c1-19(28(37)35-26-17-22(31)9-14-25(26)32)40-24-12-10-23(11-13-24)34-30(39)27(16-20-6-5-15-33-18-20)36-29(38)21-7-3-2-4-8-21/h2-19H,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-16-.

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

N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 591.52 g/mol, XLogP of 6.92, 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-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).