ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate

C16H16O4S — CID 118658260

IUPACethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(C(C)=O)ccc(C(C)=O)c2c1C
InChIInChI=1S/C16H16O4S/c1-5-20-16(19)14-8(2)13-11(9(3)17)6-7-12(10(4)18)15(13)21-14/h6-7H,5H2,1-4H3
InChIKeyZZVHMHHJYFCUMJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.79
Rot. Bonds4

About ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate

ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 118658260) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID118658260
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Nameethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(C(C)=O)ccc(C(C)=O)c2c1C
InChIInChI=1S/C16H16O4S/c1-5-20-16(19)14-8(2)13-11(9(3)17)6-7-12(10(4)18)15(13)21-14/h6-7H,5H2,1-4H3
InChIKeyZZVHMHHJYFCUMJ-UHFFFAOYSA-N
XLogP3.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate
CID 11450116
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate
CID 101246792
7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
CID 140698554
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772
diethyl 7-ethyl-3-methyl-4-oxothieno[2,3-b]pyridine-2,5-dicarboxylate
CID 622237
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
ethyl 3-methyl-7-oxo-4-phenyl-6-propylthieno[2,3-d]pyridazine-2-carboxylate
CID 10760728

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate (CID 118658260) is ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(C(C)=O)ccc(C(C)=O)c2c1C.
What is the InChIKey of ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is ZZVHMHHJYFCUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-5-20-16(19)14-8(2)13-11(9(3)17)6-7-12(10(4)18)15(13)21-14/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118658260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).