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

C18H22N2OS2 — CID 21184460

IUPAC3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-18(2)9-12-15(14(21)10-18)17(22-11-5-3-4-6-11)23-16(12)13-7-8-19-20-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyZGOQMWNALJKQMK-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.33
Rot. Bonds3

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

3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184460) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184460
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-18(2)9-12-15(14(21)10-18)17(22-11-5-3-4-6-11)23-16(12)13-7-8-19-20-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyZGOQMWNALJKQMK-UHFFFAOYSA-N
XLogP5.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184460) is 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is ZGOQMWNALJKQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-18(2)9-12-15(14(21)10-18)17(22-11-5-3-4-6-11)23-16(12)13-7-8-19-20-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 346.52 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).