2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C20H16F2N4OS2 — CID 24562089

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24562089) has the molecular formula C20H16F2N4OS2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 24562089
• Molecular Formula: C20H16F2N4OS2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.07
• IUPAC Name: 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2nccn2C(F)F)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C20H16F2N4OS2/c1-2-9-26-18(27)16-14(13-6-4-3-5-7-13)11-28-17(16)24-20(26)29-12-15-23-8-10-25(15)19(21)22/h2-8,10-11,19H,1,9,12H2
• InChIKey: WMOWQOKPDJRPDN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 52.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	5.19
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 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 24562089) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nccn2C(F)F)nc2scc(-c3ccccc3)c2c1=O.

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

The InChIKey is WMOWQOKPDJRPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS2/c1-2-9-26-18(27)16-14(13-6-4-3-5-7-13)11-28-17(16)24-20(26)29-12-15-23-8-10-25(15)19(21)22/h2-8,10-11,19H,1,9,12H2.

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24562089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).