[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

C17H16N2O5S — CID 2572567

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5S/c1-10(24-17(21)12-4-3-7-18-16(12)25-2)15(20)19-11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNZYFTJWRBFLLQK-JTQLQIEISA-N
MW360.39 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2572567) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2572567
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5S/c1-10(24-17(21)12-4-3-7-18-16(12)25-2)15(20)19-11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNZYFTJWRBFLLQK-JTQLQIEISA-N
XLogP2.72
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916064
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 7867579
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2484474
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (CID 2572567) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NZYFTJWRBFLLQK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10(24-17(21)12-4-3-7-18-16(12)25-2)15(20)19-11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).