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

C12H13N3O3S2 — CID 123463095

IUPAC7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC1c2csc(S(C)(=O)=O)c2C(=O)NC1c1ccn[nH]1
InChIInChI=1S/C12H13N3O3S2/c1-6-7-5-19-12(20(2,17)18)9(7)11(16)14-10(6)8-3-4-13-15-8/h3-6,10H,1-2H3,(H,13,15)(H,14,16)
InChIKeyYNGWZCXMWDQXRF-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.46
Rot. Bonds2

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

7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 123463095) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID123463095
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC1c2csc(S(C)(=O)=O)c2C(=O)NC1c1ccn[nH]1
InChIInChI=1S/C12H13N3O3S2/c1-6-7-5-19-12(20(2,17)18)9(7)11(16)14-10(6)8-3-4-13-15-8/h3-6,10H,1-2H3,(H,13,15)(H,14,16)
InChIKeyYNGWZCXMWDQXRF-UHFFFAOYSA-N
XLogP1.46
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6r)-3-(Methylsulfanyl)-6-Phenyl-1-(1h-Pyrazol-3-Yl)-6,7-Dihydrothieno[3,4-C]pyridin-4(5h)-One
CID 57334388
3-(Methylsulfanyl)-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
CID 57334382
6-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334383
6-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334384
6-(methoxymethyl)-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334387
3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334531
(6S)-3-methylsulfanyl-6-phenyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334533
6-cyclobutyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334534
(7R)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334686
(7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334687
(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334689
3-(Cyclopentylsulfanyl)-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
CID 57334838

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 123463095) is 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CC1c2csc(S(C)(=O)=O)c2C(=O)NC1c1ccn[nH]1.
What is the InChIKey of 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is YNGWZCXMWDQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-6-7-5-19-12(20(2,17)18)9(7)11(16)14-10(6)8-3-4-13-15-8/h3-6,10H,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-methylsulfonyl-6-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 123463095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).