3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

C20H20N2OS2 — CID 21184514

IUPAC3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCc3ccccc3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C20H20N2OS2/c1-20(2)10-14-17(16(23)11-20)19(24-12-13-6-4-3-5-7-13)25-18(14)15-8-9-21-22-15/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyAWMMEMLUWGKDDE-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.59
Rot. Bonds4

About 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one

3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184514) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184514
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCc3ccccc3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C20H20N2OS2/c1-20(2)10-14-17(16(23)11-20)19(24-12-13-6-4-3-5-7-13)25-18(14)15-8-9-21-22-15/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyAWMMEMLUWGKDDE-UHFFFAOYSA-N
XLogP5.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184514) is 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCc3ccccc3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is AWMMEMLUWGKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-20(2)10-14-17(16(23)11-20)19(24-12-13-6-4-3-5-7-13)25-18(14)15-8-9-21-22-15/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 368.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).