ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate

C13H14O3S — CID 142739792

IUPACethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(O)ccc2c1CC
InChIInChI=1S/C13H14O3S/c1-3-9-10-6-5-8(14)7-11(10)17-12(9)13(15)16-4-2/h5-7,14H,3-4H2,1-2H3
InChIKeyIFLAYCIXOUPSSW-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.35
Rot. Bonds3

About ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate

ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate (PubChem CID 142739792) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
PubChem CID142739792
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(O)ccc2c1CC
InChIInChI=1S/C13H14O3S/c1-3-9-10-6-5-8(14)7-11(10)17-12(9)13(15)16-4-2/h5-7,14H,3-4H2,1-2H3
InChIKeyIFLAYCIXOUPSSW-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diethyl-1-benzothiophen-6-ol
CID 131191073
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
CID 116646160
ethyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
CID 15498366
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192
3-amino-2-ethyl-1-benzothiophen-6-ol
CID 131055002
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl N-(6-hydroxy-1-benzothiophen-3-yl)carbamate
CID 15381204
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate (CID 142739792) is ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc(O)ccc2c1CC.
What is the InChIKey of ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate?
The InChIKey is IFLAYCIXOUPSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-9-10-6-5-8(14)7-11(10)17-12(9)13(15)16-4-2/h5-7,14H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate?
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142739792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).