2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H17FN4OS2 — CID 133416269

IUPAC2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(Sc2ncnc(CC)c2F)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H17FN4OS2/c1-5-7-22-16(23)12-9(3)10(4)24-14(12)21-17(22)25-15-13(18)11(6-2)19-8-20-15/h5,8H,1,6-7H2,2-4H3
InChIKeyGWAZYPAAEWNEMQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.90
Rot. Bonds5

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

2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 133416269) has the molecular formula C17H17FN4OS2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID133416269
Molecular FormulaC17H17FN4OS2
Molecular Weight376.48 g/mol
Exact Mass376.08
IUPAC Name2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(Sc2ncnc(CC)c2F)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H17FN4OS2/c1-5-7-22-16(23)12-9(3)10(4)24-14(12)21-17(22)25-15-13(18)11(6-2)19-8-20-15/h5,8H,1,6-7H2,2-4H3
InChIKeyGWAZYPAAEWNEMQ-UHFFFAOYSA-N
XLogP3.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7905980
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78763312
5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 784108
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16637338
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133432916
5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 7906014
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 133416269) is 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(Sc2ncnc(CC)c2F)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GWAZYPAAEWNEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS2/c1-5-7-22-16(23)12-9(3)10(4)24-14(12)21-17(22)25-15-13(18)11(6-2)19-8-20-15/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133416269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).