[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate

C19H24N2O4S2 — CID 124668787

IUPAC[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESCCOc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C19H24N2O4S2/c1-4-24-15-7-5-14(6-8-15)21-17(22)9-16(18(21)23)27-19(26)20-10-12(2)25-13(3)11-20/h5-8,12-13,16H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyQFAKAMOUTZOQMW-IOASZLSFSA-N
MW408.55 g/mol
LogP2.84
Rot. Bonds4

About [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 124668787) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID124668787
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESCCOc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C19H24N2O4S2/c1-4-24-15-7-5-14(6-8-15)21-17(22)9-16(18(21)23)27-19(26)20-10-12(2)25-13(3)11-20/h5-8,12-13,16H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyQFAKAMOUTZOQMW-IOASZLSFSA-N
XLogP2.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823443
[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
CID 87047584
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934805
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934809
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934674
(3R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7309131
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate (CID 124668787) is [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate is CCOc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is QFAKAMOUTZOQMW-IOASZLSFSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-4-24-15-7-5-14(6-8-15)21-17(22)9-16(18(21)23)27-19(26)20-10-12(2)25-13(3)11-20/h5-8,12-13,16H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1.
What are the key properties of [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate?
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 408.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 124668787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).