[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C23H21N3O3S — CID 8997284

IUPAC[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)c2C1
InChIInChI=1S/C23H21N3O3S/c1-13-7-8-19-17(11-13)20(16-5-3-4-6-18(16)25-19)23(28)29-14(2)21(27)26-22-15(12-24)9-10-30-22/h3-6,9-10,13-14H,7-8,11H2,1-2H3,(H,26,27)/t13-,14+/m1/s1
InChIKeyZFFKBHRFNDHPQB-KGLIPLIRSA-N
MW419.51 g/mol
LogP4.48
Rot. Bonds4

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 8997284) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID8997284
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)c2C1
InChIInChI=1S/C23H21N3O3S/c1-13-7-8-19-17(11-13)20(16-5-3-4-6-18(16)25-19)23(28)29-14(2)21(27)26-22-15(12-24)9-10-30-22/h3-6,9-10,13-14H,7-8,11H2,1-2H3,(H,26,27)/t13-,14+/m1/s1
InChIKeyZFFKBHRFNDHPQB-KGLIPLIRSA-N
XLogP4.48
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997268
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2638405
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997272
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139103
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139127
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8949761
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3305134
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139093
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4681494
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789193
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2107007

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 8997284) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)c2C1.
What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is ZFFKBHRFNDHPQB-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-7-8-19-17(11-13)20(16-5-3-4-6-18(16)25-19)23(28)29-14(2)21(27)26-22-15(12-24)9-10-30-22/h3-6,9-10,13-14H,7-8,11H2,1-2H3,(H,26,27)/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 8997284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).