[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C17H16N2O3S2 — CID 8855148

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-12-2-4-14(5-3-12)23-9-7-16(21)22-11-15(20)19-17-13(10-18)6-8-24-17/h2-6,8H,7,9,11H2,1H3,(H,19,20)
InChIKeyMJCKEGKQJNYYFS-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.59
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8855148) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8855148
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-12-2-4-14(5-3-12)23-9-7-16(21)22-11-15(20)19-17-13(10-18)6-8-24-17/h2-6,8H,7,9,11H2,1H3,(H,19,20)
InChIKeyMJCKEGKQJNYYFS-UHFFFAOYSA-N
XLogP3.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate 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] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 9042639
3-(4-bromophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 8544238
N-(3-cyanothiophen-2-yl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8759941
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
CID 40764807
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8855148) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is MJCKEGKQJNYYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-12-2-4-14(5-3-12)23-9-7-16(21)22-11-15(20)19-17-13(10-18)6-8-24-17/h2-6,8H,7,9,11H2,1H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 360.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8855148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).