[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C23H20ClNO4S — CID 46829010

IUPAC[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C23H20ClNO4S/c24-18-10-8-16(9-11-18)19(26)12-13-22(28)29-15-21(27)25-23(20-7-4-14-30-20)17-5-2-1-3-6-17/h1-11,14,23H,12-13,15H2,(H,25,27)
InChIKeyRUHXDIOHGKWOPG-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.81
Rot. Bonds9

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

[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 46829010) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID46829010
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C23H20ClNO4S/c24-18-10-8-16(9-11-18)19(26)12-13-22(28)29-15-21(27)25-23(20-7-4-14-30-20)17-5-2-1-3-6-17/h1-11,14,23H,12-13,15H2,(H,25,27)
InChIKeyRUHXDIOHGKWOPG-UHFFFAOYSA-N
XLogP4.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-thiophen-3-ylpropanoate
CID 8631099
4-chloro-N-[(R)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820635
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
[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-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609485
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579787
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4-methylphenyl)acetate
CID 46611974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 46829010) is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is RUHXDIOHGKWOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c24-18-10-8-16(9-11-18)19(26)12-13-22(28)29-15-21(27)25-23(20-7-4-14-30-20)17-5-2-1-3-6-17/h1-11,14,23H,12-13,15H2,(H,25,27).
What are the key properties of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 441.94 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 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] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 46829010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).