[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C21H18ClNO3S — CID 7735654

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13-3-5-15(6-4-13)18-11-12-27-19(18)21(25)26-14(2)20(24)23-17-9-7-16(22)8-10-17/h3-12,14H,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyXSFFYWAYBGOZBW-AWEZNQCLSA-N
MW399.90 g/mol
LogP5.56
Rot. Bonds5

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735654) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735654
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13-3-5-15(6-4-13)18-11-12-27-19(18)21(25)26-14(2)20(24)23-17-9-7-16(22)8-10-17/h3-12,14H,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyXSFFYWAYBGOZBW-AWEZNQCLSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735731
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(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-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735654) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is XSFFYWAYBGOZBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-13-3-5-15(6-4-13)18-11-12-27-19(18)21(25)26-14(2)20(24)23-17-9-7-16(22)8-10-17/h3-12,14H,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).