methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C12H9F3O2S — CID 58918006

IUPACmethyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C12H9F3O2S/c1-6-8-5-7(12(13,14)15)3-4-9(8)18-10(6)11(16)17-2/h3-5H,1-2H3
InChIKeyBJGSEOPQUXYFQP-UHFFFAOYSA-N
MW274.26 g/mol
LogP4.02
Rot. Bonds1

About methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 58918006) has the molecular formula C12H9F3O2S and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID58918006
Molecular FormulaC12H9F3O2S
Molecular Weight274.26 g/mol
Exact Mass274.03
IUPAC Namemethyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C12H9F3O2S/c1-6-8-5-7(12(13,14)15)3-4-9(8)18-10(6)11(16)17-2/h3-5H,1-2H3
InChIKeyBJGSEOPQUXYFQP-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 90142347
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate
CID 176820354
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 58817546
N-[2,2-bis(4-methoxyphenyl)ethenyl]-3-hydroxy-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 54680218
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 114420593
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 66811029
methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 129011468
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 58918006) is methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(C(F)(F)F)cc2c1C.
What is the InChIKey of methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is BJGSEOPQUXYFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2S/c1-6-8-5-7(12(13,14)15)3-4-9(8)18-10(6)11(16)17-2/h3-5H,1-2H3.
What are the key properties of methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 274.26 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 58918006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).