diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate

C18H18O6S — CID 54753916

IUPACdiethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate
SMILESCCOC(=O)c1scc(C(=O)c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C18H18O6S/c1-4-23-17(20)14-13(10-25-16(14)18(21)24-5-2)15(19)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeySTFAYNKOPXQQMK-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.34
Rot. Bonds7

About diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate

diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate (PubChem CID 54753916) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate
PubChem CID54753916
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Namediethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate
SMILESCCOC(=O)c1scc(C(=O)c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C18H18O6S/c1-4-23-17(20)14-13(10-25-16(14)18(21)24-5-2)15(19)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeySTFAYNKOPXQQMK-UHFFFAOYSA-N
XLogP3.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2-(4-methoxyphenyl)-4-(4-methylbenzoyl)-5-(4-methylphenyl)furan-3-carboxylate
CID 71489624
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 3-methoxy-4-methylthiophene-2-carboxylate
CID 70658420
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 43826349
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
CID 11387087
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate?
The IUPAC name of diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate (CID 54753916) is diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate is CCOC(=O)c1scc(C(=O)c2ccc(OC)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate?
The InChIKey is STFAYNKOPXQQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-4-23-17(20)14-13(10-25-16(14)18(21)24-5-2)15(19)11-6-8-12(22-3)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate?
diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate has a molecular weight of 362.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate is sourced from PubChem (CID 54753916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).