ethyl 6-methoxy-1-benzothiophene-2-carboxylate

C12H12O3S — CID 11831419

IUPACethyl 6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C12H12O3S/c1-3-15-12(13)11-6-8-4-5-9(14-2)7-10(8)16-11/h4-7H,3H2,1-2H3
InChIKeyKHPPSSKPSKVPHV-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.09
Rot. Bonds3

About ethyl 6-methoxy-1-benzothiophene-2-carboxylate

ethyl 6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 11831419) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID11831419
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Nameethyl 6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C12H12O3S/c1-3-15-12(13)11-6-8-4-5-9(14-2)7-10(8)16-11/h4-7H,3H2,1-2H3
InChIKeyKHPPSSKPSKVPHV-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
CID 57443978
ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 169229591
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
(4-hydroxyphenyl)-(6-methoxy-1-benzothiophen-2-yl)methanone
CID 154359392
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 171781597
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
CID 66702634
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007897

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-methoxy-1-benzothiophene-2-carboxylate (CID 11831419) is ethyl 6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-methoxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(OC)cc2s1.
What is the InChIKey of ethyl 6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is KHPPSSKPSKVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-3-15-12(13)11-6-8-4-5-9(14-2)7-10(8)16-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 6-methoxy-1-benzothiophene-2-carboxylate?
ethyl 6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11831419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).