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

C15H19N3O2S — CID 10968759

IUPAC3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(NCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C15H19N3O2S/c1-15(2)7-9-12(11(20)8-15)14(16-5-6-19)21-13(9)10-3-4-17-18-10/h3-4,16,19H,5-8H2,1-2H3,(H,17,18)
InChIKeyZVEAMPDMRPWSDL-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.70
Rot. Bonds4

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

3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 10968759) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID10968759
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(NCCO)sc(-c3ccn[nH]3)c2C1
InChIInChI=1S/C15H19N3O2S/c1-15(2)7-9-12(11(20)8-15)14(16-5-6-19)21-13(9)10-3-4-17-18-10/h3-4,16,19H,5-8H2,1-2H3,(H,17,18)
InChIKeyZVEAMPDMRPWSDL-UHFFFAOYSA-N
XLogP2.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
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-(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
3-(2-Hydroxy-ethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11056377
3-tert-Butylsulfanyl-6,6-dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11067632
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
3-(Cyclopentylamino)-1-(1H-pyrazol-3-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one
CID 60197123
3-(cyclopentylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 60197124
6,6-Dimethyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10911833
6,6-Dimethyl-3-propyl-1-(1H-pyrazol-3-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one
CID 60197831

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 10968759) is 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(NCCO)sc(-c3ccn[nH]3)c2C1.
What is the InChIKey of 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is ZVEAMPDMRPWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2)7-9-12(11(20)8-15)14(16-5-6-19)21-13(9)10-3-4-17-18-10/h3-4,16,19H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 305.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 10968759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).