2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C18H19FN2O3S2 — CID 121032544

IUPAC2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCCC3OCCO3)n(-c3ccc(F)cc3)c(=O)c2S1
InChIInChI=1S/C18H19FN2O3S2/c1-11-10-14-16(26-11)17(22)21(13-4-2-12(19)3-5-13)18(20-14)25-9-6-15-23-7-8-24-15/h2-5,11,15H,6-10H2,1H3
InChIKeyNRLZEVMNJPLIEY-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 121032544) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID121032544
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCCC3OCCO3)n(-c3ccc(F)cc3)c(=O)c2S1
InChIInChI=1S/C18H19FN2O3S2/c1-11-10-14-16(26-11)17(22)21(13-4-2-12(19)3-5-13)18(20-14)25-9-6-15-23-7-8-24-15/h2-5,11,15H,6-10H2,1H3
InChIKeyNRLZEVMNJPLIEY-UHFFFAOYSA-N
XLogP3.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-3-(4-fluorophenyl)-6-methyl-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158686
(6S)-3-(4-fluorophenyl)-6-methyl-2-(2-phenylethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 8550020
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4146587
N-(4-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4087465
methyl (2R)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158713
N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40625844
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
N-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4609690
2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
N-(2-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4607906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 121032544) is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCCC3OCCO3)n(-c3ccc(F)cc3)c(=O)c2S1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is NRLZEVMNJPLIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-11-10-14-16(26-11)17(22)21(13-4-2-12(19)3-5-13)18(20-14)25-9-6-15-23-7-8-24-15/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 394.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 121032544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).