(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C25H19N3O4S — CID 2033184

About (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 2033184) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 2033184
• Molecular Formula: C25H19N3O4S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.11
• IUPAC Name: (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C25H19N3O4S/c1-17-12-18(2)14-19(13-17)32-24-22(25(29)28-11-7-6-10-23(28)27-24)15-21(16-26)33(30,31)20-8-4-3-5-9-20/h3-15H,1-2H3/b21-15-
• InChIKey: CIMCIIVPKQBAGI-QNGOZBTKSA-N
• XLogP: 4.44
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 2033184) is (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is CIMCIIVPKQBAGI-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-17-12-18(2)14-19(13-17)32-24-22(25(29)28-11-7-6-10-23(28)27-24)15-21(16-26)33(30,31)20-8-4-3-5-9-20/h3-15H,1-2H3/b21-15-.

What are the key properties of (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 457.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2033184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).