5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C19H17F3N2OS2 — CID 7906014

About 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 7906014) has the molecular formula C19H17F3N2OS2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 7906014
• Molecular Formula: C19H17F3N2OS2
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.07
• IUPAC Name: 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C19H17F3N2OS2/c1-4-9-24-17(25)15-11(2)12(3)27-16(15)23-18(24)26-10-13-7-5-6-8-14(13)19(20,21)22/h4-8H,1,9-10H2,2-3H3
• InChIKey: OLWISCUUEPVJEZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 7906014) is 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is OLWISCUUEPVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS2/c1-4-9-24-17(25)15-11(2)12(3)27-16(15)23-18(24)26-10-13-7-5-6-8-14(13)19(20,21)22/h4-8H,1,9-10H2,2-3H3.

What are the key properties of 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).