2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid

C15H18O4S — CID 21243319

IUPAC2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid
SMILESCCOC(=O)C1Sc2ccccc2C1(CC)CC(=O)O
InChIInChI=1S/C15H18O4S/c1-3-15(9-12(16)17)10-7-5-6-8-11(10)20-13(15)14(18)19-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyLRRMVEIWBDJHJE-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.85
Rot. Bonds5

About 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid

2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid (PubChem CID 21243319) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid
PubChem CID21243319
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid
SMILESCCOC(=O)C1Sc2ccccc2C1(CC)CC(=O)O
InChIInChI=1S/C15H18O4S/c1-3-15(9-12(16)17)10-7-5-6-8-11(10)20-13(15)14(18)19-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyLRRMVEIWBDJHJE-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Dihydro-1-benzothiophene-2-carboxylic acid
CID 14924629
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
Methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 21618401
methyl (7bS)-7b-methyl-2,2a-dihydro-1H-cyclobuta[b][1]benzothiole-1-carboxylate
CID 177854342
2-(5-Fluoro-2-methyl-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911264
2-(6-Fluoro-2-methyl-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911265
2-(5-Fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 83911267
2-(6-Fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 83911268
2-(4-Fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117198586
3-(4-Fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117198595
2-(4-Fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199861
2-(4-Fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117199862

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid (CID 21243319) is 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid is CCOC(=O)C1Sc2ccccc2C1(CC)CC(=O)O.
What is the InChIKey of 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid?
The InChIKey is LRRMVEIWBDJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-15(9-12(16)17)10-7-5-6-8-11(10)20-13(15)14(18)19-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid?
2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 21243319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).