2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C14H13FN2OS2 — CID 756753

IUPAC2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C14H13FN2OS2/c1-2-19-14-16-11-7-8-20-12(11)13(18)17(14)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyPPHROBSEPUOCJN-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.13
Rot. Bonds3

About 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 756753) has the molecular formula C14H13FN2OS2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID756753
Molecular FormulaC14H13FN2OS2
Molecular Weight308.40 g/mol
Exact Mass308.05
IUPAC Name2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C14H13FN2OS2/c1-2-19-14-16-11-7-8-20-12(11)13(18)17(14)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyPPHROBSEPUOCJN-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 756753) is 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2.
What is the InChIKey of 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is PPHROBSEPUOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS2/c1-2-19-14-16-11-7-8-20-12(11)13(18)17(14)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 308.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 756753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).