[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

C18H19Cl2NO3S — CID 7648647

IUPAC[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C18H19Cl2NO3S/c1-9-7-15(12(4)25-9)18(23)24-11(3)17(22)21-10(2)14-6-5-13(19)8-16(14)20/h5-8,10-11H,1-4H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyVRZNHSQOFBNVML-WDEREUQCSA-N
MW400.33 g/mol
LogP5.09
Rot. Bonds5

About [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648647) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648647
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C18H19Cl2NO3S/c1-9-7-15(12(4)25-9)18(23)24-11(3)17(22)21-10(2)14-6-5-13(19)8-16(14)20/h5-8,10-11H,1-4H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyVRZNHSQOFBNVML-WDEREUQCSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651532
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702660
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 7648647) is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c(C)s1.
What is the InChIKey of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is VRZNHSQOFBNVML-WDEREUQCSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-9-7-15(12(4)25-9)18(23)24-11(3)17(22)21-10(2)14-6-5-13(19)8-16(14)20/h5-8,10-11H,1-4H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).