[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate

C22H19NO4S — CID 18123150

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)s1
InChIInChI=1S/C22H19NO4S/c1-15(24)19-11-12-20(28-19)22(26)27-14-21(25)23-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,23,25)
InChIKeyHNPXANITNQKXDG-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.34
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate

[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123150) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
PubChem CID18123150
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)s1
InChIInChI=1S/C22H19NO4S/c1-15(24)19-11-12-20(28-19)22(26)27-14-21(25)23-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,23,25)
InChIKeyHNPXANITNQKXDG-UHFFFAOYSA-N
XLogP4.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 37236944
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123082

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate (CID 18123150) is [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)s1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The InChIKey is HNPXANITNQKXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-15(24)19-11-12-20(28-19)22(26)27-14-21(25)23-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).