tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate

C19H24N2O4S — CID 162686940

IUPACtert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)C(=O)C(C(=S)Nc2ccccc2)=C1O
InChIInChI=1S/C19H24N2O4S/c1-5-12-11-21(18(24)25-19(2,3)4)17(23)14(15(12)22)16(26)20-13-9-7-6-8-10-13/h6-10,12,22H,5,11H2,1-4H3,(H,20,26)
InChIKeyGMGUJRJTBGLLCC-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate

tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 162686940) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
PubChem CID162686940
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nametert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)C(=O)C(C(=S)Nc2ccccc2)=C1O
InChIInChI=1S/C19H24N2O4S/c1-5-12-11-21(18(24)25-19(2,3)4)17(23)14(15(12)22)16(26)20-13-9-7-6-8-10-13/h6-10,12,22H,5,11H2,1-4H3,(H,20,26)
InChIKeyGMGUJRJTBGLLCC-UHFFFAOYSA-N
XLogP4.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 169202754
tert-butyl (5S)-5-ethyl-2,4-dioxopiperidine-1-carboxylate
CID 86307698
tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
CID 164561704
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169179944
tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
CID 129246551
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate (CID 162686940) is tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)C(=O)C(C(=S)Nc2ccccc2)=C1O.
What is the InChIKey of tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is GMGUJRJTBGLLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-5-12-11-21(18(24)25-19(2,3)4)17(23)14(15(12)22)16(26)20-13-9-7-6-8-10-13/h6-10,12,22H,5,11H2,1-4H3,(H,20,26).
What are the key properties of tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate?
tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 162686940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).