5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C22H19N3OS2 — CID 35150549

About 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 35150549) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 35150549
• Molecular Formula: C22H19N3OS2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.10
• IUPAC Name: 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2cccnc2)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C22H19N3OS2/c1-3-11-25-21(26)19-18(17-8-6-15(2)7-9-17)14-27-20(19)24-22(25)28-13-16-5-4-10-23-12-16/h3-10,12,14H,1,11,13H2,2H3
• InChIKey: PWOMVEBUOGZBFC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 35150549) is 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2cccnc2)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is PWOMVEBUOGZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-3-11-25-21(26)19-18(17-8-6-15(2)7-9-17)14-27-20(19)24-22(25)28-13-16-5-4-10-23-12-16/h3-10,12,14H,1,11,13H2,2H3.

What are the key properties of 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?

5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 405.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35150549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).