[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C22H22N2O3S — CID 8660823

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)c1
InChIInChI=1S/C22H22N2O3S/c1-15-5-3-6-16(11-15)12-18(19-7-4-10-28-19)21(26)27-13-20(25)24-22(2,14-23)17-8-9-17/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,24,25)/b18-12+/t22-/m1/s1
InChIKeyUEPYQCSVSYCFBX-YGYUYSJASA-N
MW394.50 g/mol
LogP3.95
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8660823) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8660823
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)c1
InChIInChI=1S/C22H22N2O3S/c1-15-5-3-6-16(11-15)12-18(19-7-4-10-28-19)21(26)27-13-20(25)24-22(2,14-23)17-8-9-17/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,24,25)/b18-12+/t22-/m1/s1
InChIKeyUEPYQCSVSYCFBX-YGYUYSJASA-N
XLogP3.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate 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-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632833
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632845
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881454
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 31992247
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8660823) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)c1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is UEPYQCSVSYCFBX-YGYUYSJASA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-5-3-6-16(11-15)12-18(19-7-4-10-28-19)21(26)27-13-20(25)24-22(2,14-23)17-8-9-17/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,24,25)/b18-12+/t22-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 394.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8660823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).