2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C19H19FN2OS2 — CID 7905980

About 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7905980) has the molecular formula C19H19FN2OS2 and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 7905980
• Molecular Formula: C19H19FN2OS2
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.09
• IUPAC Name: 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(S[C@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C19H19FN2OS2/c1-5-10-22-18(23)16-11(2)12(3)24-17(16)21-19(22)25-13(4)14-6-8-15(20)9-7-14/h5-9,13H,1,10H2,2-4H3/t13-/m1/s1
• InChIKey: BBQHEDDKAREPIH-CYBMUJFWSA-N
• XLogP: 5.25
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	5.25
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 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 7905980) is 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(S[C@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is BBQHEDDKAREPIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19FN2OS2/c1-5-10-22-18(23)16-11(2)12(3)24-17(16)21-19(22)25-13(4)14-6-8-15(20)9-7-14/h5-9,13H,1,10H2,2-4H3/t13-/m1/s1.

What are the key properties of 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 374.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).