[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

C18H21NO4S — CID 8878223

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-9-16(13(3)24-11)18(21)23-12(2)17(20)19-10-14-5-7-15(22-4)8-6-14/h5-9,12H,10H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyWZCYNTDZQXTKBW-LBPRGKRZSA-N
MW347.44 g/mol
LogP3.24
Rot. Bonds6

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8878223) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8878223
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-9-16(13(3)24-11)18(21)23-12(2)17(20)19-10-14-5-7-15(22-4)8-6-14/h5-9,12H,10H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyWZCYNTDZQXTKBW-LBPRGKRZSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 40576521
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278633
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648607
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789505
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012596
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786151
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786153
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 8878223) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is WZCYNTDZQXTKBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-9-16(13(3)24-11)18(21)23-12(2)17(20)19-10-14-5-7-15(22-4)8-6-14/h5-9,12H,10H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).