6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

C13H12N4OS2 — CID 148710420

IUPAC6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1ccsc1
InChIInChI=1S/C13H12N4OS2/c1-3-5-16-12(18)10-7-14-13(19-2)15-11(10)17(16)9-4-6-20-8-9/h3-4,6-8H,1,5H2,2H3
InChIKeyNXCSXWSWJTYDOG-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.55
Rot. Bonds4

About 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 148710420) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID148710420
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1ccsc1
InChIInChI=1S/C13H12N4OS2/c1-3-5-16-12(18)10-7-14-13(19-2)15-11(10)17(16)9-4-6-20-8-9/h3-4,6-8H,1,5H2,2H3
InChIKeyNXCSXWSWJTYDOG-UHFFFAOYSA-N
XLogP2.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 148710420) is 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccsc1.
What is the InChIKey of 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NXCSXWSWJTYDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-3-5-16-12(18)10-7-14-13(19-2)15-11(10)17(16)9-4-6-20-8-9/h3-4,6-8H,1,5H2,2H3.
What are the key properties of 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 304.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 148710420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).