(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C28H25N3O4S — CID 2020940

About (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 2020940) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 2020940
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(C(C)(C)C)cc3)nc12
• InChI: InChI=1S/C28H25N3O4S/c1-19-9-8-16-31-25(19)30-26(35-21-14-12-20(13-15-21)28(2,3)4)24(27(31)32)17-23(18-29)36(33,34)22-10-6-5-7-11-22/h5-17H,1-4H3/b23-17+
• InChIKey: CEYDUGDCYHPWKR-HAVVHWLPSA-N
• XLogP: 5.43
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.43
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 (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 2020940) is (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(C(C)(C)C)cc3)nc12.

What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is CEYDUGDCYHPWKR-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-19-9-8-16-31-25(19)30-26(35-21-14-12-20(13-15-21)28(2,3)4)24(27(31)32)17-23(18-29)36(33,34)22-10-6-5-7-11-22/h5-17H,1-4H3/b23-17+.

What are the key properties of (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 499.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2020940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).