6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one

C12H13N3OS2 — CID 57334384

IUPAC6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C)C2
InChIInChI=1S/C12H13N3OS2/c1-6-5-7-9(11(16)14-6)12(17-2)18-10(7)8-3-4-13-15-8/h3-4,6H,5H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyQEWFHWRKFYBNIG-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.53
Rot. Bonds2

About 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one

6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 57334384) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID57334384
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C)C2
InChIInChI=1S/C12H13N3OS2/c1-6-5-7-9(11(16)14-6)12(17-2)18-10(7)8-3-4-13-15-8/h3-4,6H,5H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyQEWFHWRKFYBNIG-UHFFFAOYSA-N
XLogP2.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 57334384) is 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C)C2.
What is the InChIKey of 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is QEWFHWRKFYBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-6-5-7-9(11(16)14-6)12(17-2)18-10(7)8-3-4-13-15-8/h3-4,6H,5H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 279.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57334384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).