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

C12H13N3OS2 — CID 57334687

IUPAC(7S)-7-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@H]2C
InChIInChI=1S/C12H13N3OS2/c1-6-5-13-11(16)9-8(6)10(18-12(9)17-2)7-3-4-14-15-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m1/s1
InChIKeyHJNQBCIFYVLKQF-ZCFIWIBFSA-N
MW279.39 g/mol
LogP2.71
Rot. Bonds2

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

(7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 57334687) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID57334687
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name(7S)-7-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@H]2C
InChIInChI=1S/C12H13N3OS2/c1-6-5-13-11(16)9-8(6)10(18-12(9)17-2)7-3-4-14-15-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m1/s1
InChIKeyHJNQBCIFYVLKQF-ZCFIWIBFSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
6,6-dimethyl-3-(methylthio)-1-(1H-pyrazol-3-yl)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 2820108
6,6-Dimethyl-3-propylsulfanyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11001755
3-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11045912
3-Isopropylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11099263
3-Ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11120348
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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 57334687) is (7S)-7-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 (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for (7S)-7-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@H]2C.
What is the InChIKey of (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is HJNQBCIFYVLKQF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-6-5-13-11(16)9-8(6)10(18-12(9)17-2)7-3-4-14-15-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m1/s1.
What are the key properties of (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
(7S)-7-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 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57334687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).