tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate

C12H17ClN2O3S — CID 146200931

IUPACtert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
SMILESCSc1cc(Cl)[nH]c(=O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O3S/c1-12(2,3)18-11(17)14-6-7-8(19-4)5-9(13)15-10(7)16/h5H,6H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLOZAUUYAHZFRJQ-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate

tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate (PubChem CID 146200931) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
PubChem CID146200931
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Nametert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
SMILESCSc1cc(Cl)[nH]c(=O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O3S/c1-12(2,3)18-11(17)14-6-7-8(19-4)5-9(13)15-10(7)16/h5H,6H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLOZAUUYAHZFRJQ-UHFFFAOYSA-N
XLogP2.77
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
CID 118101370
tert-butyl N-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 67951732
2-methylbutan-2-yl N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 126605003
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
CID 169128766
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
CID 171518486
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate (CID 146200931) is tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate is CSc1cc(Cl)[nH]c(=O)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate?
The InChIKey is LOZAUUYAHZFRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-12(2,3)18-11(17)14-6-7-8(19-4)5-9(13)15-10(7)16/h5H,6H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate?
tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate has a molecular weight of 304.80 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate is sourced from PubChem (CID 146200931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).