[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate

C14H17N3O3S — CID 8648821

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C14H17N3O3S/c1-8-12(9(2)17(4)16-8)15-13(18)10(3)20-14(19)11-6-5-7-21-11/h5-7,10H,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyMANIIYCGQNLGNX-JTQLQIEISA-N
MW307.38 g/mol
LogP2.28
Rot. Bonds4

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate (PubChem CID 8648821) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
PubChem CID8648821
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C14H17N3O3S/c1-8-12(9(2)17(4)16-8)15-13(18)10(3)20-14(19)11-6-5-7-21-11/h5-7,10H,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyMANIIYCGQNLGNX-JTQLQIEISA-N
XLogP2.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8945925
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 8935217
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8653060
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate (CID 8648821) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccs1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate?
The InChIKey is MANIIYCGQNLGNX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-12(9(2)17(4)16-8)15-13(18)10(3)20-14(19)11-6-5-7-21-11/h5-7,10H,1-4H3,(H,15,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8648821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).