methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate

C17H16N2O4S — CID 94175254

IUPACmethyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C17H16N2O4S/c1-22-17(21)9-14(15-3-2-8-24-15)19-16(20)11-23-13-6-4-12(10-18)5-7-13/h2-8,14H,9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyZJKLJIPHTZFRCZ-AWEZNQCLSA-N
MW344.39 g/mol
LogP2.42
Rot. Bonds7

About methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 94175254) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID94175254
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C17H16N2O4S/c1-22-17(21)9-14(15-3-2-8-24-15)19-16(20)11-23-13-6-4-12(10-18)5-7-13/h2-8,14H,9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyZJKLJIPHTZFRCZ-AWEZNQCLSA-N
XLogP2.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate 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

methyl 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019236
methyl (3R)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 94175255
2-(4-cyanophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9012921
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 30371712
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
2-(4-cyanophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2520951

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate (CID 94175254) is methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)COc1ccc(C#N)cc1)c1cccs1.
What is the InChIKey of methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is ZJKLJIPHTZFRCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-17(21)9-14(15-3-2-8-24-15)19-16(20)11-23-13-6-4-12(10-18)5-7-13/h2-8,14H,9,11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 344.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 94175254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).