2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid

C13H14O3S — CID 117197093

IUPAC2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2cc(C(C)(C)C(=O)O)sc12
InChIInChI=1S/C13H14O3S/c1-13(2,12(14)15)10-7-8-5-4-6-9(16-3)11(8)17-10/h4-7H,1-3H3,(H,14,15)
InChIKeyNPVPCNTYNGOLCJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.27
Rot. Bonds3

About 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid

2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117197093) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117197093
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2cc(C(C)(C)C(=O)O)sc12
InChIInChI=1S/C13H14O3S/c1-13(2,12(14)15)10-7-8-5-4-6-9(16-3)11(8)17-10/h4-7H,1-3H3,(H,14,15)
InChIKeyNPVPCNTYNGOLCJ-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-(7-methoxy-1-benzothiophen-2-yl)acetic acid
CID 115072407
methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
CID 115072405
7-(2-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 90141254
2-isocyanato-7-methoxy-1-benzothiophene
CID 83819844
7-methoxy-1-benzothiophene-2-carboximidamide
CID 83677734
3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
2-(5-hydroxy-4-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423410
(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
CID 901528
2-(5-tert-butyl-2-methoxyphenyl)-2-methylpropanoic acid
CID 82131491
5-(2,6-dimethoxyphenyl)-4-methylthiophene-2-carboxylic acid
CID 116810851

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117197093) is 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid is COc1cccc2cc(C(C)(C)C(=O)O)sc12.
What is the InChIKey of 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is NPVPCNTYNGOLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-13(2,12(14)15)10-7-8-5-4-6-9(16-3)11(8)17-10/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid?
2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).