methyl 2-acetyl-1-benzothiophene-5-carboxylate

C12H10O3S — CID 46884424

IUPACmethyl 2-acetyl-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C(C)=O)cc2c1
InChIInChI=1S/C12H10O3S/c1-7(13)11-6-9-5-8(12(14)15-2)3-4-10(9)16-11/h3-6H,1-2H3
InChIKeyDGAJQSMBOCJUHW-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-acetyl-1-benzothiophene-5-carboxylate

methyl 2-acetyl-1-benzothiophene-5-carboxylate (PubChem CID 46884424) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 2-acetyl-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1-benzothiophene-5-carboxylate
PubChem CID46884424
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Namemethyl 2-acetyl-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C(C)=O)cc2c1
InChIInChI=1S/C12H10O3S/c1-7(13)11-6-9-5-8(12(14)15-2)3-4-10(9)16-11/h3-6H,1-2H3
InChIKeyDGAJQSMBOCJUHW-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 2-acetyl-1-benzothiophene-5-carboxylate (CID 46884424) is methyl 2-acetyl-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 2-acetyl-1-benzothiophene-5-carboxylate is COC(=O)c1ccc2sc(C(C)=O)cc2c1.
What is the InChIKey of methyl 2-acetyl-1-benzothiophene-5-carboxylate?
The InChIKey is DGAJQSMBOCJUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-7(13)11-6-9-5-8(12(14)15-2)3-4-10(9)16-11/h3-6H,1-2H3.
What are the key properties of methyl 2-acetyl-1-benzothiophene-5-carboxylate?
methyl 2-acetyl-1-benzothiophene-5-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 46884424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).