ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate

C13H14O4S — CID 45104330

IUPACethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C13H14O4S/c1-4-17-13(14)12-6-8-5-9(15-2)10(16-3)7-11(8)18-12/h5-7H,4H2,1-3H3
InChIKeyXIYUVNDNLSBEKN-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.10
Rot. Bonds4

About ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate

ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate (PubChem CID 45104330) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
PubChem CID45104330
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Nameethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C13H14O4S/c1-4-17-13(14)12-6-8-5-9(15-2)10(16-3)7-11(8)18-12/h5-7H,4H2,1-3H3
InChIKeyXIYUVNDNLSBEKN-UHFFFAOYSA-N
XLogP3.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391948
Tibenelast
CID 59913
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
5,6-Dihydroxy-1-benzothiophene-2-carboxylic acid
CID 20259231
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Acetic acid [4-(3,4-dimethoxyphenyl)-7-keto-6-methylene-4,5-dihydrobenzothiophen-5-yl]methyl ester
CID 24202844
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464
Ethyl 2-fluoro-4-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]benzoate
CID 44142483

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate (CID 45104330) is ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(OC)c(OC)cc2s1.
What is the InChIKey of ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is XIYUVNDNLSBEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-4-17-13(14)12-6-8-5-9(15-2)10(16-3)7-11(8)18-12/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate?
ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 45104330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).