[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C24H25NO3S — CID 7735731

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H25NO3S/c1-14-6-8-19(9-7-14)20-10-11-29-22(20)24(27)28-18(5)23(26)25-21-16(3)12-15(2)13-17(21)4/h6-13,18H,1-5H3,(H,25,26)/t18-/m0/s1
InChIKeyZVSKJRXLNLUZDI-SFHVURJKSA-N
MW407.54 g/mol
LogP5.83
Rot. Bonds5

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735731) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735731
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H25NO3S/c1-14-6-8-19(9-7-14)20-10-11-29-22(20)24(27)28-18(5)23(26)25-21-16(3)12-15(2)13-17(21)4/h6-13,18H,1-5H3,(H,25,26)/t18-/m0/s1
InChIKeyZVSKJRXLNLUZDI-SFHVURJKSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923408
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735731) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is ZVSKJRXLNLUZDI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-14-6-8-19(9-7-14)20-10-11-29-22(20)24(27)28-18(5)23(26)25-21-16(3)12-15(2)13-17(21)4/h6-13,18H,1-5H3,(H,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).