6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C21H20N4O2S2 — CID 55996108

About 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 55996108) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
• PubChem CID: 55996108
• Molecular Formula: C21H20N4O2S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.10
• IUPAC Name: 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2noc(C(C)C)n2)nc2cc(-c3ccccc3)sc2c1=O
• InChI: InChI=1S/C21H20N4O2S2/c1-4-10-25-20(26)18-15(11-16(29-18)14-8-6-5-7-9-14)22-21(25)28-12-17-23-19(13(2)3)27-24-17/h4-9,11,13H,1,10,12H2,2-3H3
• InChIKey: SAGLNZHYPPQERV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.11
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 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 55996108) is 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCc2noc(C(C)C)n2)nc2cc(-c3ccccc3)sc2c1=O.

What is the InChIKey of 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?

The InChIKey is SAGLNZHYPPQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-4-10-25-20(26)18-15(11-16(29-18)14-8-6-5-7-9-14)22-21(25)28-12-17-23-19(13(2)3)27-24-17/h4-9,11,13H,1,10,12H2,2-3H3.

What are the key properties of 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?

6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 424.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55996108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).