2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C18H17FN2O2S2 — CID 55309369

IUPAC2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC(C)C(=O)c3ccc(F)cc3)n(C)c(=O)c2c1C
InChIInChI=1S/C18H17FN2O2S2/c1-9-10(2)24-16-14(9)17(23)21(4)18(20-16)25-11(3)15(22)12-5-7-13(19)8-6-12/h5-8,11H,1-4H3
InChIKeyUEIILXOAPPJDHW-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.11
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55309369) has the molecular formula C18H17FN2O2S2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID55309369
Molecular FormulaC18H17FN2O2S2
Molecular Weight376.48 g/mol
Exact Mass376.07
IUPAC Name2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC(C)C(=O)c3ccc(F)cc3)n(C)c(=O)c2c1C
InChIInChI=1S/C18H17FN2O2S2/c1-9-10(2)24-16-14(9)17(23)21(4)18(20-16)25-11(3)15(22)12-5-7-13(19)8-6-12/h5-8,11H,1-4H3
InChIKeyUEIILXOAPPJDHW-UHFFFAOYSA-N
XLogP4.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 22830706
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
2-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739578
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 7887430
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 2685504
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 27302355
N-(1-benzylpyrrolidin-3-yl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55524136
3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46623436

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 55309369) is 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SC(C)C(=O)c3ccc(F)cc3)n(C)c(=O)c2c1C.
What is the InChIKey of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UEIILXOAPPJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S2/c1-9-10(2)24-16-14(9)17(23)21(4)18(20-16)25-11(3)15(22)12-5-7-13(19)8-6-12/h5-8,11H,1-4H3.
What are the key properties of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55309369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).