N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H24ClFN4O3S — CID 19318949

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19318949) has the molecular formula C30H24ClFN4O3S and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19318949
• Molecular Formula: C30H24ClFN4O3S
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.12
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C30H24ClFN4O3S/c1-19(28(37)36-27-15-5-6-16-33-27)40-22-12-7-11-21(17-22)34-30(39)26(18-23-24(31)13-8-14-25(23)32)35-29(38)20-9-3-2-4-10-20/h2-19H,1H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-18+
• InChIKey: QDZHKWCZQPMCDD-NLRVBDNBSA-N
• XLogP: 6.40
• 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	575.07
LogP ≤ 5	6.40
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-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19318949) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is QDZHKWCZQPMCDD-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H24ClFN4O3S/c1-19(28(37)36-27-15-5-6-16-33-27)40-22-12-7-11-21(17-22)34-30(39)26(18-23-24(31)13-8-14-25(23)32)35-29(38)20-9-3-2-4-10-20/h2-19H,1H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-18+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 575.07 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19318949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).