ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate

C14H16O2S — CID 158313823

IUPACethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)c(C)c(C)c2s1
InChIInChI=1S/C14H16O2S/c1-5-16-14(15)12-7-11-6-8(2)9(3)10(4)13(11)17-12/h6-7H,5H2,1-4H3
InChIKeyDFSMNJWJGYAXAB-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.00
Rot. Bonds2

About ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate

ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate (PubChem CID 158313823) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
PubChem CID158313823
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Nameethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)c(C)c(C)c2s1
InChIInChI=1S/C14H16O2S/c1-5-16-14(15)12-7-11-6-8(2)9(3)10(4)13(11)17-12/h6-7H,5H2,1-4H3
InChIKeyDFSMNJWJGYAXAB-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate (CID 158313823) is ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(C)c(C)c(C)c2s1.
What is the InChIKey of ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate?
The InChIKey is DFSMNJWJGYAXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-5-16-14(15)12-7-11-6-8(2)9(3)10(4)13(11)17-12/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate?
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 158313823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).