[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C19H20N2O3S — CID 8998584

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-5-7-15(8-6-13)16-9-12-25-17(16)19(23)24-14(2)18(22)21(3)11-4-10-20/h5-9,12,14H,4,11H2,1-3H3/t14-/m1/s1
InChIKeyYSGISNYWNLOGSY-CQSZACIVSA-N
MW356.45 g/mol
LogP3.64
Rot. Bonds6

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 8998584) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID8998584
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-5-7-15(8-6-13)16-9-12-25-17(16)19(23)24-14(2)18(22)21(3)11-4-10-20/h5-9,12,14H,4,11H2,1-3H3/t14-/m1/s1
InChIKeyYSGISNYWNLOGSY-CQSZACIVSA-N
XLogP3.64
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923408
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625789
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987951
[(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-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 8998584) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is YSGISNYWNLOGSY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-5-7-15(8-6-13)16-9-12-25-17(16)19(23)24-14(2)18(22)21(3)11-4-10-20/h5-9,12,14H,4,11H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8998584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).