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

C15H19N3OS2 — CID 127048109

IUPAC(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCCCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@@H]2CC
InChIInChI=1S/C15H19N3OS2/c1-3-7-20-15-12-11(9(4-2)8-16-14(12)19)13(21-15)10-5-6-17-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyQWBAGESDYXIERY-VIFPVBQESA-N
MW321.47 g/mol
LogP3.88
Rot. Bonds5

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

(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 127048109) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID127048109
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCCCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@@H]2CC
InChIInChI=1S/C15H19N3OS2/c1-3-7-20-15-12-11(9(4-2)8-16-14(12)19)13(21-15)10-5-6-17-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyQWBAGESDYXIERY-VIFPVBQESA-N
XLogP3.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 127048109) is (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CCCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@@H]2CC.
What is the InChIKey of (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is QWBAGESDYXIERY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-3-7-20-15-12-11(9(4-2)8-16-14(12)19)13(21-15)10-5-6-17-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 321.47 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)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 127048109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).