5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C24H18N4OS3 — CID 24592130

About 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 24592130) has the molecular formula C24H18N4OS3 and a molecular weight of 474.64 g/mol. Its IUPAC name is 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 24592130
• Molecular Formula: C24H18N4OS3
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.06
• IUPAC Name: 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2csc(-c3ccccn3)n2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C24H18N4OS3/c1-2-12-28-23(29)20-18(16-8-4-3-5-9-16)15-31-22(20)27-24(28)32-14-17-13-30-21(26-17)19-10-6-7-11-25-19/h2-11,13,15H,1,12,14H2
• InChIKey: QPBJQOFWGLDZIH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 60.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 24592130) is 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2csc(-c3ccccn3)n2)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is QPBJQOFWGLDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS3/c1-2-12-28-23(29)20-18(16-8-4-3-5-9-16)15-31-22(20)27-24(28)32-14-17-13-30-21(26-17)19-10-6-7-11-25-19/h2-11,13,15H,1,12,14H2.

What are the key properties of 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 474.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24592130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).