3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride

C15H18ClNO2S3 — CID 51002244

IUPAC3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride
SMILESCC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1.Cl
InChIInChI=1S/C15H17NO2S3.ClH/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13;/h3,5,17H,4,6-8H2,1-2H3;1H
InChIKeyDPYCMDCASWVEEL-UHFFFAOYSA-N
MW375.97 g/mol
LogP4.53
Rot. Bonds4

About 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride (PubChem CID 51002244) has the molecular formula C15H18ClNO2S3 and a molecular weight of 375.97 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride
PubChem CID51002244
Molecular FormulaC15H18ClNO2S3
Molecular Weight375.97 g/mol
Exact Mass375.02
IUPAC Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride
SMILESCC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1.Cl
InChIInChI=1S/C15H17NO2S3.ClH/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13;/h3,5,17H,4,6-8H2,1-2H3;1H
InChIKeyDPYCMDCASWVEEL-UHFFFAOYSA-N
XLogP4.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride with MolForge

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Related Compounds

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
5-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
CID 22120372
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
CID 22265997
3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821013
2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
CID 2820776
1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 23551631
6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one
CID 67601492
6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184517
6,6-dimethyl-3-methylsulfanyl-1-(1-tritylpyrazol-4-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184555
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820052
5,5-dimethyl-2-thiophen-2-yl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032657

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride (CID 51002244) is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride is CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1.Cl.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride?
The InChIKey is DPYCMDCASWVEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S3.ClH/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13;/h3,5,17H,4,6-8H2,1-2H3;1H.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride?
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride has a molecular weight of 375.97 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 51002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).