[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H26N2O3S — CID 40783627

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H]1CCc2c(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)csc2C1
InChIInChI=1S/C20H26N2O3S/c1-14-6-7-15-16(12-26-17(15)10-14)19(24)25-11-18(23)22(2)20(13-21)8-4-3-5-9-20/h12,14H,3-11H2,1-2H3/t14-/m1/s1
InChIKeySZBGYCMZYPXQAR-CQSZACIVSA-N
MW374.51 g/mol
LogP3.71
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40783627) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40783627
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H]1CCc2c(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)csc2C1
InChIInChI=1S/C20H26N2O3S/c1-14-6-7-15-16(12-26-17(15)10-14)19(24)25-11-18(23)22(2)20(13-21)8-4-3-5-9-20/h12,14H,3-11H2,1-2H3/t14-/m1/s1
InChIKeySZBGYCMZYPXQAR-CQSZACIVSA-N
XLogP3.71
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8893838
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43030985
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42985303
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661346
N-[1-(aminomethyl)cyclopentyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119567655
N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2102818
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40783627) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H]1CCc2c(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)csc2C1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SZBGYCMZYPXQAR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-14-6-7-15-16(12-26-17(15)10-14)19(24)25-11-18(23)22(2)20(13-21)8-4-3-5-9-20/h12,14H,3-11H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40783627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).