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

C16H13N3OS2 — CID 57335145

IUPAC3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESO=C1NCCc2c(-c3ccn[nH]3)sc(Sc3ccccc3)c21
InChIInChI=1S/C16H13N3OS2/c20-15-13-11(6-8-17-15)14(12-7-9-18-19-12)22-16(13)21-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,20)(H,18,19)
InChIKeyLRYCBPUPCOBKJB-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.58
Rot. Bonds3

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

3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 57335145) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID57335145
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESO=C1NCCc2c(-c3ccn[nH]3)sc(Sc3ccccc3)c21
InChIInChI=1S/C16H13N3OS2/c20-15-13-11(6-8-17-15)14(12-7-9-18-19-12)22-16(13)21-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,20)(H,18,19)
InChIKeyLRYCBPUPCOBKJB-UHFFFAOYSA-N
XLogP3.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 57335145) is 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is O=C1NCCc2c(-c3ccn[nH]3)sc(Sc3ccccc3)c21.
What is the InChIKey of 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is LRYCBPUPCOBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c20-15-13-11(6-8-17-15)14(12-7-9-18-19-12)22-16(13)21-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,20)(H,18,19).
What are the key properties of 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 327.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57335145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).