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

C13H15N3OS2 — CID 57334689

IUPAC(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC[C@@H]1CNC(=O)c2c(SC)sc(-c3ccn[nH]3)c21
InChIInChI=1S/C13H15N3OS2/c1-3-7-6-14-12(17)10-9(7)11(19-13(10)18-2)8-4-5-15-16-8/h4-5,7H,3,6H2,1-2H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyZAIMXVRQPDLGNG-SSDOTTSWSA-N
MW293.42 g/mol
LogP3.10
Rot. Bonds3

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

(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 57334689) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID57334689
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC[C@@H]1CNC(=O)c2c(SC)sc(-c3ccn[nH]3)c21
InChIInChI=1S/C13H15N3OS2/c1-3-7-6-14-12(17)10-9(7)11(19-13(10)18-2)8-4-5-15-16-8/h4-5,7H,3,6H2,1-2H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyZAIMXVRQPDLGNG-SSDOTTSWSA-N
XLogP3.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.10
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
2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 70681130
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-tert-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11067632
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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 57334689) is (7S)-7-ethyl-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-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CC[C@@H]1CNC(=O)c2c(SC)sc(-c3ccn[nH]3)c21.
What is the InChIKey of (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is ZAIMXVRQPDLGNG-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-3-7-6-14-12(17)10-9(7)11(19-13(10)18-2)8-4-5-15-16-8/h4-5,7H,3,6H2,1-2H3,(H,14,17)(H,15,16)/t7-/m1/s1.
What are the key properties of (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 293.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57334689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).