[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N2O3S — CID 7835313

IUPAC[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(20(24)23(13-7-12-22)16-8-3-2-4-9-16)26-21(25)18-14-27-19-11-6-5-10-17(18)19/h2-4,8-9,14-15H,5-7,10-11,13H2,1H3/t15-/m1/s1
InChIKeyDWVKGMBDWIYTBD-OAHLLOKOSA-N
MW382.49 g/mol
LogP4.12
Rot. Bonds6

About [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835313) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835313
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(20(24)23(13-7-12-22)16-8-3-2-4-9-16)26-21(25)18-14-27-19-11-6-5-10-17(18)19/h2-4,8-9,14-15H,5-7,10-11,13H2,1H3/t15-/m1/s1
InChIKeyDWVKGMBDWIYTBD-OAHLLOKOSA-N
XLogP4.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830664
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634660
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900205
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835313) is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DWVKGMBDWIYTBD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15(20(24)23(13-7-12-22)16-8-3-2-4-9-16)26-21(25)18-14-27-19-11-6-5-10-17(18)19/h2-4,8-9,14-15H,5-7,10-11,13H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).