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

C19H21Cl2NO3S — CID 7651532

IUPAC[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C19H21Cl2NO3S/c1-5-16-10(2)8-17(26-16)19(24)25-12(4)18(23)22-11(3)14-7-6-13(20)9-15(14)21/h6-9,11-12H,5H2,1-4H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyGVJVHNNYGCZTQO-RYUDHWBXSA-N
MW414.35 g/mol
LogP5.35
Rot. Bonds6

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

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7651532) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7651532
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C19H21Cl2NO3S/c1-5-16-10(2)8-17(26-16)19(24)25-12(4)18(23)22-11(3)14-7-6-13(20)9-15(14)21/h6-9,11-12H,5H2,1-4H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyGVJVHNNYGCZTQO-RYUDHWBXSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.35
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] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851805
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972757
[(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] 4-(methoxymethyl)benzoate
CID 7488933
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7651532) is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is GVJVHNNYGCZTQO-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-5-16-10(2)8-17(26-16)19(24)25-12(4)18(23)22-11(3)14-7-6-13(20)9-15(14)21/h6-9,11-12H,5H2,1-4H3,(H,22,23)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 414.35 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7651532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).