methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate

C12H12O2S — CID 12561471

IUPACmethyl 3,5-dimethyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C)cc2c1C
InChIInChI=1S/C12H12O2S/c1-7-4-5-10-9(6-7)8(2)11(15-10)12(13)14-3/h4-6H,1-3H3
InChIKeySUYLFCJJHHBBBS-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.30
Rot. Bonds1

About methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate

methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate (PubChem CID 12561471) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-1-benzothiophene-2-carboxylate
PubChem CID12561471
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 3,5-dimethyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C)cc2c1C
InChIInChI=1S/C12H12O2S/c1-7-4-5-10-9(6-7)8(2)11(15-10)12(13)14-3/h4-6H,1-3H3
InChIKeySUYLFCJJHHBBBS-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate (CID 12561471) is methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(C)cc2c1C.
What is the InChIKey of methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate?
The InChIKey is SUYLFCJJHHBBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7-4-5-10-9(6-7)8(2)11(15-10)12(13)14-3/h4-6H,1-3H3.
What are the key properties of methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate?
methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12561471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).