3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid

C13H16O3S — CID 117199032

IUPAC3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2c1CC(CC(C)C(=O)O)S2
InChIInChI=1S/C13H16O3S/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyFINGETOBFIEMAU-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid

3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117199032) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117199032
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2c1CC(CC(C)C(=O)O)S2
InChIInChI=1S/C13H16O3S/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyFINGETOBFIEMAU-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
CID 117199116
3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117198928
2-(2-hydroxypropyl)-2,3-dihydro-1-benzothiophen-4-ol
CID 117198983
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
CID 117202710
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117199028
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride
CID 53408302
2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
CID 84634947
2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162417
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117199032) is 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid is COc1cccc2c1CC(CC(C)C(=O)O)S2.
What is the InChIKey of 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is FINGETOBFIEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117199032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).