[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C23H22N2O4S2 — CID 4856114

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H22N2O4S2/c1-14-15(2)30-22(24-16(3)26)21(14)23(28)29-13-20(27)25-18-11-7-8-12-19(18)31-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWZSPFWBEVWJDIN-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.27
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4856114) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID4856114
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H22N2O4S2/c1-14-15(2)30-22(24-16(3)26)21(14)23(28)29-13-20(27)25-18-11-7-8-12-19(18)31-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWZSPFWBEVWJDIN-UHFFFAOYSA-N
XLogP5.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306286
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660611
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 4856114) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WZSPFWBEVWJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-14-15(2)30-22(24-16(3)26)21(14)23(28)29-13-20(27)25-18-11-7-8-12-19(18)31-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4856114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).