[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C19H22N2O4S2 — CID 43040903

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NCCSc1ccccc1)c1cccs1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)21-16(17-8-5-10-27-17)12-19(24)25-13-18(23)20-9-11-26-15-6-3-2-4-7-15/h2-8,10,16H,9,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyVRWIFMCWIMUSHU-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.77
Rot. Bonds10

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 43040903) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID43040903
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NCCSc1ccccc1)c1cccs1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)21-16(17-8-5-10-27-17)12-19(24)25-13-18(23)20-9-11-26-15-6-3-2-4-7-15/h2-8,10,16H,9,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyVRWIFMCWIMUSHU-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865511
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
CID 107833913
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46508205
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46514147

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 43040903) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)NCCSc1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is VRWIFMCWIMUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14(22)21-16(17-8-5-10-27-17)12-19(24)25-13-18(23)20-9-11-26-15-6-3-2-4-7-15/h2-8,10,16H,9,11-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 406.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).