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

C19H15N3OS3 — CID 25345034

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

3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 25345034) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 25345034
• Molecular Formula: C19H15N3OS3
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.04
• IUPAC Name: 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2cccnc2)nc2scc(-c3cccs3)c2c1=O
• InChI: InChI=1S/C19H15N3OS3/c1-2-8-22-18(23)16-14(15-6-4-9-24-15)12-25-17(16)21-19(22)26-11-13-5-3-7-20-10-13/h2-7,9-10,12H,1,8,11H2
• InChIKey: BVFCWNZRBVOMQB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 47.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 25345034) is 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2cccnc2)nc2scc(-c3cccs3)c2c1=O.

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

The InChIKey is BVFCWNZRBVOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS3/c1-2-8-22-18(23)16-14(15-6-4-9-24-15)12-25-17(16)21-19(22)26-11-13-5-3-7-20-10-13/h2-7,9-10,12H,1,8,11H2.

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

3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25345034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).