[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate

C21H17NO4S2 — CID 46659733

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)s1
InChIInChI=1S/C21H17NO4S2/c1-14(23)17-11-12-19(28-17)21(25)26-13-20(24)22-16-9-5-6-10-18(16)27-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,24)
InChIKeyREUVCPBKMZHBJL-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.90
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate (PubChem CID 46659733) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
PubChem CID46659733
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)s1
InChIInChI=1S/C21H17NO4S2/c1-14(23)17-11-12-19(28-17)21(25)26-13-20(24)22-16-9-5-6-10-18(16)27-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,24)
InChIKeyREUVCPBKMZHBJL-UHFFFAOYSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9415076
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660611
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate (CID 46659733) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)s1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate?
The InChIKey is REUVCPBKMZHBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-14(23)17-11-12-19(28-17)21(25)26-13-20(24)22-16-9-5-6-10-18(16)27-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 46659733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).