prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate

C25H19ClN4O7S — CID 70102744

About prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate

prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate (PubChem CID 70102744) has the molecular formula C25H19ClN4O7S and a molecular weight of 554.97 g/mol. Its IUPAC name is prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate
• PubChem CID: 70102744
• Molecular Formula: C25H19ClN4O7S
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.07
• IUPAC Name: prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate
• SMILES: C=CCOC(=O)c1cccc(S(=O)(=O)n2c(=O)c3ccc(Cl)cc3n(CC(=O)Nc3cccnc3)c2=O)c1
• InChI: InChI=1S/C25H19ClN4O7S/c1-2-11-37-24(33)16-5-3-7-19(12-16)38(35,36)30-23(32)20-9-8-17(26)13-21(20)29(25(30)34)15-22(31)28-18-6-4-10-27-14-18/h2-10,12-14H,1,11,15H2,(H,28,31)
• InChIKey: IMWJUHZFRZRSLR-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 146.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate?

The IUPAC name of prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate (CID 70102744) is prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate.

What is the SMILES notation for prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate?

The canonical SMILES for prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate is C=CCOC(=O)c1cccc(S(=O)(=O)n2c(=O)c3ccc(Cl)cc3n(CC(=O)Nc3cccnc3)c2=O)c1.

What is the InChIKey of prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate?

The InChIKey is IMWJUHZFRZRSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O7S/c1-2-11-37-24(33)16-5-3-7-19(12-16)38(35,36)30-23(32)20-9-8-17(26)13-21(20)29(25(30)34)15-22(31)28-18-6-4-10-27-14-18/h2-10,12-14H,1,11,15H2,(H,28,31).

What are the key properties of prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate?

prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate has a molecular weight of 554.97 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate is sourced from PubChem (CID 70102744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).