2,3-dihydro-1-benzothiophene-2-carboxylate

C9H7O2S- — CID 74756271

IUPAC2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C([O-])C1Cc2ccccc2S1
InChIInChI=1S/C9H8O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)/p-1
InChIKeyGSCAVDGYZRSZJS-UHFFFAOYSA-M
MW179.22 g/mol
LogP0.45
Rot. Bonds1

About 2,3-dihydro-1-benzothiophene-2-carboxylate

2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 74756271) has the molecular formula C9H7O2S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID74756271
Molecular FormulaC9H7O2S-
Molecular Weight179.22 g/mol
Exact Mass179.02
IUPAC Name2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C([O-])C1Cc2ccccc2S1
InChIInChI=1S/C9H8O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)/p-1
InChIKeyGSCAVDGYZRSZJS-UHFFFAOYSA-M
XLogP0.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
CID 130171272
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N'-benzoyl-2,3-dihydro-1-benzothiophene-2-carbohydrazide
CID 51309523
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 74756271) is 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1-benzothiophene-2-carboxylate is O=C([O-])C1Cc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is GSCAVDGYZRSZJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)/p-1.
What are the key properties of 2,3-dihydro-1-benzothiophene-2-carboxylate?
2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 74756271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).