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

C21H22N2OS2 — CID 21184562

IUPAC6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCc3ccccc3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C21H22N2OS2/c1-21(2)12-15-18(17(24)13-21)20(26-19(15)16-8-10-22-23-16)25-11-9-14-6-4-3-5-7-14/h3-8,10H,9,11-13H2,1-2H3,(H,22,23)
InChIKeyKEJWHEZXSGLBBX-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.63
Rot. Bonds5

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

6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184562) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184562
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCCc3ccccc3)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C21H22N2OS2/c1-21(2)12-15-18(17(24)13-21)20(26-19(15)16-8-10-22-23-16)25-11-9-14-6-4-3-5-7-14/h3-8,10H,9,11-13H2,1-2H3,(H,22,23)
InChIKeyKEJWHEZXSGLBBX-UHFFFAOYSA-N
XLogP5.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184562) is 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCCc3ccccc3)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is KEJWHEZXSGLBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-21(2)12-15-18(17(24)13-21)20(26-19(15)16-8-10-22-23-16)25-11-9-14-6-4-3-5-7-14/h3-8,10H,9,11-13H2,1-2H3,(H,22,23).
What are the key properties of 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 382.55 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-phenylethylsulfanyl)-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).