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

C13H16O3S — CID 117202458

IUPAC3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)C(=O)O)CS2
InChIInChI=1S/C13H16O3S/c1-8(13(14)15)5-9-7-17-12-4-3-10(16-2)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,15)
InChIKeyWRSZMFDZGUIFMC-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.00
Rot. Bonds4

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

3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117202458) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117202458
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)C(=O)O)CS2
InChIInChI=1S/C13H16O3S/c1-8(13(14)15)5-9-7-17-12-4-3-10(16-2)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,15)
InChIKeyWRSZMFDZGUIFMC-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995688
2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
CID 10637051
3-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 79368771
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
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-(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 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117202458) is 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is COc1ccc2c(c1)C(CC(C)C(=O)O)CS2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is WRSZMFDZGUIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8(13(14)15)5-9-7-17-12-4-3-10(16-2)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117202458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).