methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate

C15H12O5S — CID 18399622

IUPACmethyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(C(C)=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C15H12O5S/c1-9(16)13-12(11(8-21-13)15(18)19-2)20-14(17)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyKQICOLZLJQAJAO-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.96
Rot. Bonds4

About methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate

methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate (PubChem CID 18399622) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate
PubChem CID18399622
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Namemethyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(C(C)=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C15H12O5S/c1-9(16)13-12(11(8-21-13)15(18)19-2)20-14(17)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyKQICOLZLJQAJAO-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzoyloxy-3-hydroxybenzoate
CID 68781973
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
ethane;methoxymethane;methyl benzoate
CID 90999424
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl benzoate azide
CID 161139797
methyl 3-acetylazulene-1-carboxylate
CID 11241652
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate (CID 18399622) is methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate is COC(=O)c1csc(C(C)=O)c1OC(=O)c1ccccc1.
What is the InChIKey of methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate?
The InChIKey is KQICOLZLJQAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c1-9(16)13-12(11(8-21-13)15(18)19-2)20-14(17)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate?
methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate is sourced from PubChem (CID 18399622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).