2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C13H18O3S — CID 78790264

IUPAC2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOCCOC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18O3S/c1-2-15-7-8-16-13(14)12-9-10-5-3-4-6-11(10)17-12/h9H,2-8H2,1H3
InChIKeyQVSNKJPTIZXLSN-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.82
Rot. Bonds5

About 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 78790264) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID78790264
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOCCOC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18O3S/c1-2-15-7-8-16-13(14)12-9-10-5-3-4-6-11(10)17-12/h9H,2-8H2,1H3
InChIKeyQVSNKJPTIZXLSN-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 35463399
[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3289333
(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238987
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 78790264) is 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOCCOC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is QVSNKJPTIZXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-15-7-8-16-13(14)12-9-10-5-3-4-6-11(10)17-12/h9H,2-8H2,1H3.
What are the key properties of 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 78790264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).