6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

C12H11N5OS2 — CID 153117694

IUPAC6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nccs1
InChIInChI=1S/C12H11N5OS2/c1-3-5-16-10(18)8-7-14-11(19-2)15-9(8)17(16)12-13-4-6-20-12/h3-4,6-7H,1,5H2,2H3
InChIKeyVUFQGFIXCZZOKS-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.95
Rot. Bonds4

About 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 153117694) has the molecular formula C12H11N5OS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID153117694
Molecular FormulaC12H11N5OS2
Molecular Weight305.39 g/mol
Exact Mass305.04
IUPAC Name6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nccs1
InChIInChI=1S/C12H11N5OS2/c1-3-5-16-10(18)8-7-14-11(19-2)15-9(8)17(16)12-13-4-6-20-12/h3-4,6-7H,1,5H2,2H3
InChIKeyVUFQGFIXCZZOKS-UHFFFAOYSA-N
XLogP1.95
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184413
1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184448
6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide
CID 170327258
2-(2-chlorophenyl)-6-methylsulfanyl-1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153050631
1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166064416
1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482317
1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167514016
2-ethyl-6-methylsulfanyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523015
ethyl 2-methylsulfanyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 11002551
tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172628766
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170008182
1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155193472

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (CID 153117694) is 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1nccs1.
What is the InChIKey of 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is VUFQGFIXCZZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS2/c1-3-5-16-10(18)8-7-14-11(19-2)15-9(8)17(16)12-13-4-6-20-12/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 305.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 153117694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).