[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate

C24H23ClN2O4S — CID 46608740

IUPAC[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NC(c1ccccc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4S/c1-16(28)26-20(17-9-11-19(25)12-10-17)14-23(30)31-15-22(29)27-24(21-8-5-13-32-21)18-6-3-2-4-7-18/h2-13,20,24H,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyIJMUJLOVGQQPLP-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.42
Rot. Bonds9

About [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate

[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 46608740) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID46608740
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NC(c1ccccc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4S/c1-16(28)26-20(17-9-11-19(25)12-10-17)14-23(30)31-15-22(29)27-24(21-8-5-13-32-21)18-6-3-2-4-7-18/h2-13,20,24H,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyIJMUJLOVGQQPLP-UHFFFAOYSA-N
XLogP4.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030544
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345
3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
CID 112830065
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380339
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 46829010
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55541254
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4-methylphenyl)acetate
CID 46611974
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
CID 8806773
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342569
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
CID 9016060

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate (CID 46608740) is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OCC(=O)NC(c1ccccc1)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is IJMUJLOVGQQPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-16(28)26-20(17-9-11-19(25)12-10-17)14-23(30)31-15-22(29)27-24(21-8-5-13-32-21)18-6-3-2-4-7-18/h2-13,20,24H,14-15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 470.98 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 46608740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).