3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one

C19H19N3OS2 — CID 57336017

IUPAC3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)N(CCc1ccccc1)CC2
InChIInChI=1S/C19H19N3OS2/c1-24-19-16-14(17(25-19)15-7-10-20-21-15)9-12-22(18(16)23)11-8-13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKeyOVQIKNNXPNIKEK-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.10
Rot. Bonds5

About 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one

3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one (PubChem CID 57336017) has the molecular formula C19H19N3OS2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one
PubChem CID57336017
Molecular FormulaC19H19N3OS2
Molecular Weight369.51 g/mol
Exact Mass369.10
IUPAC Name3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)N(CCc1ccccc1)CC2
InChIInChI=1S/C19H19N3OS2/c1-24-19-16-14(17(25-19)15-7-10-20-21-15)9-12-22(18(16)23)11-8-13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKeyOVQIKNNXPNIKEK-UHFFFAOYSA-N
XLogP4.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one?
The IUPAC name of 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one (CID 57336017) is 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one.
What is the SMILES notation for 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one?
The canonical SMILES for 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one is CSc1sc(-c2ccn[nH]2)c2c1C(=O)N(CCc1ccccc1)CC2.
What is the InChIKey of 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one?
The InChIKey is OVQIKNNXPNIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-24-19-16-14(17(25-19)15-7-10-20-21-15)9-12-22(18(16)23)11-8-13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,20,21).
What are the key properties of 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one?
3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one has a molecular weight of 369.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(2-phenylethyl)-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 57336017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).