[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C15H12O5S — CID 7837869

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H12O5S/c1-9-2-5-14(21-9)15(17)18-7-11(16)10-3-4-12-13(6-10)20-8-19-12/h2-6H,7-8H2,1H3
InChIKeyWKGMLCQMNGMBMT-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.82
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 7837869) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID7837869
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H12O5S/c1-9-2-5-14(21-9)15(17)18-7-11(16)10-3-4-12-13(6-10)20-8-19-12/h2-6H,7-8H2,1H3
InChIKeyWKGMLCQMNGMBMT-UHFFFAOYSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 31117091
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9115744
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985579
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 7837869) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is WKGMLCQMNGMBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c1-9-2-5-14(21-9)15(17)18-7-11(16)10-3-4-12-13(6-10)20-8-19-12/h2-6H,7-8H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).