[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C12H7Cl2NO2S — CID 2568555

IUPAC[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](C#N)OC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H7Cl2NO2S/c1-6(5-15)17-12(16)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6H,1H3/t6-/m1/s1
InChIKeyGRGFDTOQYIPCQY-ZCFIWIBFSA-N
MW300.17 g/mol
LogP4.28
Rot. Bonds2

About [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2568555) has the molecular formula C12H7Cl2NO2S and a molecular weight of 300.17 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2568555
Molecular FormulaC12H7Cl2NO2S
Molecular Weight300.17 g/mol
Exact Mass298.96
IUPAC Name[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](C#N)OC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H7Cl2NO2S/c1-6(5-15)17-12(16)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6H,1H3/t6-/m1/s1
InChIKeyGRGFDTOQYIPCQY-ZCFIWIBFSA-N
XLogP4.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 7824921
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762646
3,6-dichloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2932611
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2568555) is [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is C[C@H](C#N)OC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is GRGFDTOQYIPCQY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H7Cl2NO2S/c1-6(5-15)17-12(16)11-10(14)8-3-2-7(13)4-9(8)18-11/h2-4,6H,1H3/t6-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 300.17 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2568555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).