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

C17H19ClN2O4S — CID 169202754

IUPACtert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-9-8-12(21)13(15(20)22)14(25)19-11-6-4-10(18)5-7-11/h4-7,21H,8-9H2,1-3H3,(H,19,25)
InChIKeyWQEIZOABZNRSEC-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.06
Rot. Bonds2

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

tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 169202754) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID169202754
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Nametert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-9-8-12(21)13(15(20)22)14(25)19-11-6-4-10(18)5-7-11/h4-7,21H,8-9H2,1-3H3,(H,19,25)
InChIKeyWQEIZOABZNRSEC-UHFFFAOYSA-N
XLogP4.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.06
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-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 169202754) is tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2ccc(Cl)cc2)C1=O.
What is the InChIKey of tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is WQEIZOABZNRSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-9-8-12(21)13(15(20)22)14(25)19-11-6-4-10(18)5-7-11/h4-7,21H,8-9H2,1-3H3,(H,19,25).
What are the key properties of tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 169202754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).