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

C18H20F2N2O5S — CID 142566605

IUPACtert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCOc1c(F)cc(F)cc1NC(=S)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H20F2N2O5S/c1-18(2,3)27-17(25)22-6-5-12(23)13(16(22)24)15(28)21-11-8-9(19)7-10(20)14(11)26-4/h7-8,23H,5-6H2,1-4H3,(H,21,28)
InChIKeyFJPODLYQIKZSBP-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.69
Rot. Bonds3

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

tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 142566605) has the molecular formula C18H20F2N2O5S and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID142566605
Molecular FormulaC18H20F2N2O5S
Molecular Weight414.43 g/mol
Exact Mass414.11
IUPAC Nametert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCOc1c(F)cc(F)cc1NC(=S)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H20F2N2O5S/c1-18(2,3)27-17(25)22-6-5-12(23)13(16(22)24)15(28)21-11-8-9(19)7-10(20)14(11)26-4/h7-8,23H,5-6H2,1-4H3,(H,21,28)
InChIKeyFJPODLYQIKZSBP-UHFFFAOYSA-N
XLogP3.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 142566605) is tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is COc1c(F)cc(F)cc1NC(=S)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is FJPODLYQIKZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O5S/c1-18(2,3)27-17(25)22-6-5-12(23)13(16(22)24)15(28)21-11-8-9(19)7-10(20)14(11)26-4/h7-8,23H,5-6H2,1-4H3,(H,21,28).
What are the key properties of tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3,5-difluoro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 142566605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).