tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

C19H21F3N2O4S — CID 142566459

IUPACtert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2CC(F)F)C1=O
InChIInChI=1S/C19H21F3N2O4S/c1-19(2,3)28-18(27)24-8-7-13(25)15(17(24)26)16(29)23-12-6-4-5-11(20)10(12)9-14(21)22/h4-6,14,25H,7-9H2,1-3H3,(H,23,29)
InChIKeyODAGHEQSURBCFN-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 142566459) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID142566459
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Nametert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2CC(F)F)C1=O
InChIInChI=1S/C19H21F3N2O4S/c1-19(2,3)28-18(27)24-8-7-13(25)15(17(24)26)16(29)23-12-6-4-5-11(20)10(12)9-14(21)22/h4-6,14,25H,7-9H2,1-3H3,(H,23,29)
InChIKeyODAGHEQSURBCFN-UHFFFAOYSA-N
XLogP4.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 142566459) is tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2CC(F)F)C1=O.
What is the InChIKey of tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is ODAGHEQSURBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-19(2,3)28-18(27)24-8-7-13(25)15(17(24)26)16(29)23-12-6-4-5-11(20)10(12)9-14(21)22/h4-6,14,25H,7-9H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(2,2-difluoroethyl)-3-fluorophenyl]carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 142566459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).