[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate

C18H19N3O3S — CID 8508432

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H19N3O3S/c1-11(2)21-16(8-9-19-21)20-17(22)12(3)24-18(23)15-10-13-6-4-5-7-14(13)25-15/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyVGAOVIRVWNPDBK-LBPRGKRZSA-N
MW357.44 g/mol
LogP3.86
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8508432) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8508432
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H19N3O3S/c1-11(2)21-16(8-9-19-21)20-17(22)12(3)24-18(23)15-10-13-6-4-5-7-14(13)25-15/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyVGAOVIRVWNPDBK-LBPRGKRZSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
CID 8022152
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146361
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960052
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 31402919
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate (CID 8508432) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc2ccccc2s1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is VGAOVIRVWNPDBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11(2)21-16(8-9-19-21)20-17(22)12(3)24-18(23)15-10-13-6-4-5-7-14(13)25-15/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).