[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate

C24H25NO3S — CID 7651207

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1C
InChIInChI=1S/C24H25NO3S/c1-5-20-17(4)14-21(29-20)24(27)28-22(18-9-7-6-8-10-18)23(26)25-19-13-15(2)11-12-16(19)3/h6-14,22H,5H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyZYXHXDKKOOCVPG-QFIPXVFZSA-N
MW407.54 g/mol
LogP5.77
Rot. Bonds6

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7651207) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7651207
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1C
InChIInChI=1S/C24H25NO3S/c1-5-20-17(4)14-21(29-20)24(27)28-22(18-9-7-6-8-10-18)23(26)25-19-13-15(2)11-12-16(19)3/h6-14,22H,5H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyZYXHXDKKOOCVPG-QFIPXVFZSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651302
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 46519679
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7651207) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1C.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is ZYXHXDKKOOCVPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-5-20-17(4)14-21(29-20)24(27)28-22(18-9-7-6-8-10-18)23(26)25-19-13-15(2)11-12-16(19)3/h6-14,22H,5H2,1-4H3,(H,25,26)/t22-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7651207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).