[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C19H20N2O3S — CID 8508382

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H20N2O3S/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyKJUCSDHVDUZZNC-ZDUSSCGKSA-N
MW356.45 g/mol
LogP3.79
Rot. Bonds4

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8508382) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8508382
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H20N2O3S/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyKJUCSDHVDUZZNC-ZDUSSCGKSA-N
XLogP3.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-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

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650004
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 8508382) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is KJUCSDHVDUZZNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13(17(22)21-19(12-20)9-5-2-6-10-19)24-18(23)16-11-14-7-3-4-8-15(14)25-16/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).