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

C15H18N2O2S2 — CID 11056377

IUPAC3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C15H18N2O2S2/c1-15(2)7-9-12(11(19)8-15)14(20-6-5-18)21-13(9)10-3-4-16-17-10/h3-4,18H,5-8H2,1-2H3,(H,16,17)
InChIKeyASUXILMTDDVWPD-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.38
Rot. Bonds4

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

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11056377) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11056377
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C15H18N2O2S2/c1-15(2)7-9-12(11(19)8-15)14(20-6-5-18)21-13(9)10-3-4-16-17-10/h3-4,18H,5-8H2,1-2H3,(H,16,17)
InChIKeyASUXILMTDDVWPD-UHFFFAOYSA-N
XLogP3.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-dimethyl-3-(methylthio)-1-(1H-pyrazol-3-yl)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 2820108
3-(2-Hydroxy-ethylamino)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10968759
3-(3-Hydroxy-propylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10969746
3-Ethyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11000261
3-Isopropylamino-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11001172
6,6-Dimethyl-3-propylsulfanyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11001755
3-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11045912
3-tert-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11067632
6,6-Dimethyl-1-(1H-pyrazol-3-yl)-3-(thiophen-2-ylsulfanyl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11089706
3-Isopropylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11099263
3-Ethylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11120348
6,6-Dimethyl-3-methylamino-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11832636

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 11056377) is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCCO)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is ASUXILMTDDVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-15(2)7-9-12(11(19)8-15)14(20-6-5-18)21-13(9)10-3-4-16-17-10/h3-4,18H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 322.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11056377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).