2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid

C14H18O2S — CID 79220900

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H18O2S/c1-3-14(2,13(15)16)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFWDQHNRZKIGORE-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.77
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid (PubChem CID 79220900) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
PubChem CID79220900
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H18O2S/c1-3-14(2,13(15)16)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFWDQHNRZKIGORE-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899475
N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 79221450
3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
CID 79226401
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79220840
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid (CID 79220900) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid is CCC(C)(CC1CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid?
The InChIKey is FWDQHNRZKIGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-14(2,13(15)16)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,10H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid is sourced from PubChem (CID 79220900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).