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

C17H19ClN2O4S — CID 169179944

IUPACtert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-8-12(21)14(13(22)9-20)15(25)19-11-6-4-10(18)5-7-11/h4-7,21H,8-9H2,1-3H3,(H,19,25)
InChIKeyAXLPWUGKMRNGOT-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.71
Rot. Bonds2

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

tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate (PubChem CID 169179944) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
PubChem CID169179944
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Nametert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-8-12(21)14(13(22)9-20)15(25)19-11-6-4-10(18)5-7-11/h4-7,21H,8-9H2,1-3H3,(H,19,25)
InChIKeyAXLPWUGKMRNGOT-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
CID 129246551
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
CID 118903335
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate
CID 102108758
tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
CID 162686940
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 7-oxo-4,6-dihydrofuro[3,4-c]pyridine-5-carboxylate
CID 69346526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate (CID 169179944) is tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccc(Cl)cc2)=C(O)C1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate?
The InChIKey is AXLPWUGKMRNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-17(2,3)24-16(23)20-8-12(21)14(13(22)9-20)15(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 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 169179944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).