methyl 2-acetyl-1-benzothiophene-6-carboxylate

C12H10O3S — CID 53233008

IUPACmethyl 2-acetyl-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)=O)sc2c1
InChIInChI=1S/C12H10O3S/c1-7(13)10-5-8-3-4-9(12(14)15-2)6-11(8)16-10/h3-6H,1-2H3
InChIKeyUPQCOKCTOOXIQQ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-acetyl-1-benzothiophene-6-carboxylate

methyl 2-acetyl-1-benzothiophene-6-carboxylate (PubChem CID 53233008) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 2-acetyl-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1-benzothiophene-6-carboxylate
PubChem CID53233008
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Namemethyl 2-acetyl-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)=O)sc2c1
InChIInChI=1S/C12H10O3S/c1-7(13)10-5-8-3-4-9(12(14)15-2)6-11(8)16-10/h3-6H,1-2H3
InChIKeyUPQCOKCTOOXIQQ-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-6-carboxylate?
The IUPAC name of methyl 2-acetyl-1-benzothiophene-6-carboxylate (CID 53233008) is methyl 2-acetyl-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-acetyl-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2cc(C(C)=O)sc2c1.
What is the InChIKey of methyl 2-acetyl-1-benzothiophene-6-carboxylate?
The InChIKey is UPQCOKCTOOXIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-7(13)10-5-8-3-4-9(12(14)15-2)6-11(8)16-10/h3-6H,1-2H3.
What are the key properties of methyl 2-acetyl-1-benzothiophene-6-carboxylate?
methyl 2-acetyl-1-benzothiophene-6-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-6-carboxylate is sourced from PubChem (CID 53233008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).