[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate

C21H19NO3S2 — CID 30060515

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H19NO3S2/c23-20(14-25-21(24)11-10-16-12-13-26-15-16)22-18-8-4-5-9-19(18)27-17-6-2-1-3-7-17/h1-9,12-13,15H,10-11,14H2,(H,22,23)
InChIKeyBCSJDXMPVIRQNF-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.01
Rot. Bonds8

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

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate (PubChem CID 30060515) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
PubChem CID30060515
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H19NO3S2/c23-20(14-25-21(24)11-10-16-12-13-26-15-16)22-18-8-4-5-9-19(18)27-17-6-2-1-3-7-17/h1-9,12-13,15H,10-11,14H2,(H,22,23)
InChIKeyBCSJDXMPVIRQNF-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610869
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(4-fluorophenyl)acetate
CID 7759345
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610928
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610634
[2-(4-acetamidoanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611109
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427822
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 2358318
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-thiophen-3-ylpropanoate
CID 8631099
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631061
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate (CID 30060515) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate is O=C(COC(=O)CCc1ccsc1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is BCSJDXMPVIRQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c23-20(14-25-21(24)11-10-16-12-13-26-15-16)22-18-8-4-5-9-19(18)27-17-6-2-1-3-7-17/h1-9,12-13,15H,10-11,14H2,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 397.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 30060515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).