2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid

C11H12O3S — CID 83911058

IUPAC2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CS2
InChIInChI=1S/C11H12O3S/c1-14-8-2-3-10-9(5-8)7(6-15-10)4-11(12)13/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyZHVKLFVAVYKPCR-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.36
Rot. Bonds3

About 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid

2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid (PubChem CID 83911058) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
PubChem CID83911058
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CS2
InChIInChI=1S/C11H12O3S/c1-14-8-2-3-10-9(5-8)7(6-15-10)4-11(12)13/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyZHVKLFVAVYKPCR-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
CID 84629451
2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634962
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
CID 10637051
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
2-[2-(2,5-dimethoxyphenyl)cyclopentyl]acetic acid
CID 66652406
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
CID 83841981
6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
CID 84629449

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid (CID 83911058) is 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid is COc1ccc2c(c1)C(CC(=O)O)CS2.
What is the InChIKey of 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The InChIKey is ZHVKLFVAVYKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-8-2-3-10-9(5-8)7(6-15-10)4-11(12)13/h2-3,5,7H,4,6H2,1H3,(H,12,13).
What are the key properties of 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid has a molecular weight of 224.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 83911058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).