N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H24Cl2N4O3S — CID 19713848

About N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713848) has the molecular formula C30H24Cl2N4O3S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19713848
• Molecular Formula: C30H24Cl2N4O3S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.09
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C30H24Cl2N4O3S/c1-19(28(37)34-22-14-16-33-17-15-22)40-23-12-10-21(11-13-23)35-30(39)27(18-24-25(31)8-5-9-26(24)32)36-29(38)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,39)(H,36,38)(H,33,34,37)/b27-18-
• InChIKey: ONXALLWPIUZKIP-IMRQLAEWSA-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)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713848) is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccncc1.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

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

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-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)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).