3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane

C13H16O2S — CID 142205724

IUPAC3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1ccc2sc(C(=O)O)c(C)c2c1
InChIInChI=1S/C11H10O2S.C2H6/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13;1-2/h3-5H,1-2H3,(H,12,13);1-2H3
InChIKeyOPGZKFXDOTWYMB-UHFFFAOYSA-N
MW236.34 g/mol
LogP4.24
Rot. Bonds1

About 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane

3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane (PubChem CID 142205724) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
PubChem CID142205724
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1ccc2sc(C(=O)O)c(C)c2c1
InChIInChI=1S/C11H10O2S.C2H6/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13;1-2/h3-5H,1-2H3,(H,12,13);1-2H3
InChIKeyOPGZKFXDOTWYMB-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 130959828
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
CID 10298554
3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid
CID 123631245
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
CID 126813643
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576573
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-aminopiperidin-1-yl)methanone
CID 107932238

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane?
The IUPAC name of 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane (CID 142205724) is 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane?
The canonical SMILES for 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane is CC.Cc1ccc2sc(C(=O)O)c(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane?
The InChIKey is OPGZKFXDOTWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S.C2H6/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13;1-2/h3-5H,1-2H3,(H,12,13);1-2H3.
What are the key properties of 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane?
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane has a molecular weight of 236.34 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 142205724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).