[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

C21H24N2O5S2 — CID 46622820

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cccnc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-3-23(16-11-13-30(26,27)14-16)20(24)15(2)28-21(25)18-10-7-12-22-19(18)29-17-8-5-4-6-9-17/h4-10,12,15-16H,3,11,13-14H2,1-2H3
InChIKeyNCSQMGJCZXRKPK-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.81
Rot. Bonds7

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 46622820) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID46622820
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)C(C)OC(=O)c1cccnc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-3-23(16-11-13-30(26,27)14-16)20(24)15(2)28-21(25)18-10-7-12-22-19(18)29-17-8-5-4-6-9-17/h4-10,12,15-16H,3,11,13-14H2,1-2H3
InChIKeyNCSQMGJCZXRKPK-UHFFFAOYSA-N
XLogP2.81
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 45354407
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41187115
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664685
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 40664574

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (CID 46622820) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is CCN(C(=O)C(C)OC(=O)c1cccnc1Sc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is NCSQMGJCZXRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-23(16-11-13-30(26,27)14-16)20(24)15(2)28-21(25)18-10-7-12-22-19(18)29-17-8-5-4-6-9-17/h4-10,12,15-16H,3,11,13-14H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 46622820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).