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

C12H10F3N3OS2 — CID 57334531

IUPAC3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C(F)(F)F)C2
InChIInChI=1S/C12H10F3N3OS2/c1-20-11-8-5(9(21-11)6-2-3-16-18-6)4-7(12(13,14)15)17-10(8)19/h2-3,7H,4H2,1H3,(H,16,18)(H,17,19)
InChIKeyUVRXIRXORRMSSY-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.08
Rot. Bonds2

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

3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 57334531) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID57334531
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC Name3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C(F)(F)F)C2
InChIInChI=1S/C12H10F3N3OS2/c1-20-11-8-5(9(21-11)6-2-3-16-18-6)4-7(12(13,14)15)17-10(8)19/h2-3,7H,4H2,1H3,(H,16,18)(H,17,19)
InChIKeyUVRXIRXORRMSSY-UHFFFAOYSA-N
XLogP3.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 57334531) is 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CSc1sc(-c2ccn[nH]2)c2c1C(=O)NC(C(F)(F)F)C2.
What is the InChIKey of 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is UVRXIRXORRMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c1-20-11-8-5(9(21-11)6-2-3-16-18-6)4-7(12(13,14)15)17-10(8)19/h2-3,7H,4H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 333.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57334531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).