methyl 3-ethenyl-1-benzothiophene-2-carboxylate

C12H10O2S — CID 163628289

IUPACmethyl 3-ethenyl-1-benzothiophene-2-carboxylate
SMILESC=Cc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C12H10O2S/c1-3-8-9-6-4-5-7-10(9)15-11(8)12(13)14-2/h3-7H,1H2,2H3
InChIKeyHTWABGGNXQUOCK-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.33
Rot. Bonds2

About methyl 3-ethenyl-1-benzothiophene-2-carboxylate

methyl 3-ethenyl-1-benzothiophene-2-carboxylate (PubChem CID 163628289) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is methyl 3-ethenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenyl-1-benzothiophene-2-carboxylate
PubChem CID163628289
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Namemethyl 3-ethenyl-1-benzothiophene-2-carboxylate
SMILESC=Cc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C12H10O2S/c1-3-8-9-6-4-5-7-10(9)15-11(8)12(13)14-2/h3-7H,1H2,2H3
InChIKeyHTWABGGNXQUOCK-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 90346513
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate
CID 42632239
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-ethenyl-1-benzothiophene-2-carboxylate (CID 163628289) is methyl 3-ethenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethenyl-1-benzothiophene-2-carboxylate is C=Cc1c(C(=O)OC)sc2ccccc12.
What is the InChIKey of methyl 3-ethenyl-1-benzothiophene-2-carboxylate?
The InChIKey is HTWABGGNXQUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-3-8-9-6-4-5-7-10(9)15-11(8)12(13)14-2/h3-7H,1H2,2H3.
What are the key properties of methyl 3-ethenyl-1-benzothiophene-2-carboxylate?
methyl 3-ethenyl-1-benzothiophene-2-carboxylate has a molecular weight of 218.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 163628289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).