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

C18H17N3OS2 — CID 127047484

IUPAC(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@H]2Cc1ccccc1
InChIInChI=1S/C18H17N3OS2/c1-23-18-15-14(16(24-18)13-7-8-20-21-13)12(10-19-17(15)22)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyVXWPHMKVTVOQKV-GFCCVEGCSA-N
MW355.49 g/mol
LogP3.93
Rot. Bonds4

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

(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (PubChem CID 127047484) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
PubChem CID127047484
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@H]2Cc1ccccc1
InChIInChI=1S/C18H17N3OS2/c1-23-18-15-14(16(24-18)13-7-8-20-21-13)12(10-19-17(15)22)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyVXWPHMKVTVOQKV-GFCCVEGCSA-N
XLogP3.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The IUPAC name of (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one (CID 127047484) is (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one.
What is the SMILES notation for (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The canonical SMILES for (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is CSc1sc(-c2ccn[nH]2)c2c1C(=O)NC[C@H]2Cc1ccccc1.
What is the InChIKey of (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
The InChIKey is VXWPHMKVTVOQKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-23-18-15-14(16(24-18)13-7-8-20-21-13)12(10-19-17(15)22)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1.
What are the key properties of (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one?
(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one has a molecular weight of 355.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one is sourced from PubChem (CID 127047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).