3-(1-benzothiophen-2-yl)-2-methylpropanoic acid

C12H12O2S — CID 117119996

IUPAC3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12O2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3,(H,13,14)
InChIKeyUHGWMZOOYHXBQT-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.16
Rot. Bonds3

About 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid

3-(1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117119996) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117119996
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12O2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3,(H,13,14)
InChIKeyUHGWMZOOYHXBQT-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
CID 29413738
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77397308
4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
CID 158692815
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117119996) is 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid is CC(Cc1cc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is UHGWMZOOYHXBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8(12(13)14)6-10-7-9-4-2-3-5-11(9)15-10/h2-5,7-8H,6H2,1H3,(H,13,14).
What are the key properties of 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid?
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).