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

C16H19N3OS2 — CID 127047659

IUPAC(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3ccn[nH]3)c21
InChIInChI=1S/C16H19N3OS2/c1-2-10-7-17-15(20)13-12(10)14(11-5-6-18-19-11)22-16(13)21-8-9-3-4-9/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyVSLAOUBSLUKZHE-JTQLQIEISA-N
MW333.48 g/mol
LogP3.88
Rot. Bonds5

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

(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 127047659) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID127047659
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCC[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3ccn[nH]3)c21
InChIInChI=1S/C16H19N3OS2/c1-2-10-7-17-15(20)13-12(10)14(11-5-6-18-19-11)22-16(13)21-8-9-3-4-9/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyVSLAOUBSLUKZHE-JTQLQIEISA-N
XLogP3.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.88
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-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-(cyclopentylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one
CID 21184460
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 (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 127047659) is (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CC[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3ccn[nH]3)c21.
What is the InChIKey of (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is VSLAOUBSLUKZHE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-2-10-7-17-15(20)13-12(10)14(11-5-6-18-19-11)22-16(13)21-8-9-3-4-9/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 333.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 127047659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).