tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

C18H21ClN2O5S — CID 163208920

IUPACtert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCc1c(Cl)cccc1SNC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H21ClN2O5S/c1-10-11(19)6-5-7-13(10)27-20-15(23)14-12(22)8-9-21(16(14)24)17(25)26-18(2,3)4/h5-7,22H,8-9H2,1-4H3,(H,20,23)
InChIKeyVOYNRIUWBHZIRL-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 163208920) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID163208920
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Nametert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCc1c(Cl)cccc1SNC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H21ClN2O5S/c1-10-11(19)6-5-7-13(10)27-20-15(23)14-12(22)8-9-21(16(14)24)17(25)26-18(2,3)4/h5-7,22H,8-9H2,1-4H3,(H,20,23)
InChIKeyVOYNRIUWBHZIRL-UHFFFAOYSA-N
XLogP3.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 163208920) is tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is Cc1c(Cl)cccc1SNC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is VOYNRIUWBHZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-10-11(19)6-5-7-13(10)27-20-15(23)14-12(22)8-9-21(16(14)24)17(25)26-18(2,3)4/h5-7,22H,8-9H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 3.75, 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-chloro-2-methylphenyl)sulfanylcarbamoyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 163208920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).