1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione

C14H21N3O5S — CID 118531871

IUPAC1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@@]12CS(=O)(=O)N(C)[C@@H](C1C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2
InChIInChI=1S/C14H21N3O5S/c1-5-14-7-23(20,21)16(4)10(9(14)3)12(22-14)17-6-8(2)11(18)15-13(17)19/h6,9-10,12H,5,7H2,1-4H3,(H,15,18,19)/t9?,10-,12+,14+/m0/s1
InChIKeyMCOIBIWXVIDLET-HPKRXAJPSA-N
MW343.41 g/mol
LogP-0.20
Rot. Bonds2

About 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118531871) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118531871
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@@]12CS(=O)(=O)N(C)[C@@H](C1C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2
InChIInChI=1S/C14H21N3O5S/c1-5-14-7-23(20,21)16(4)10(9(14)3)12(22-14)17-6-8(2)11(18)15-13(17)19/h6,9-10,12H,5,7H2,1-4H3,(H,15,18,19)/t9?,10-,12+,14+/m0/s1
InChIKeyMCOIBIWXVIDLET-HPKRXAJPSA-N
XLogP-0.20
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1S,3R,4R,7S)-1-ethyl-7-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261009
1-[(1S,5S,7R)-5-ethyl-8-hydroxy-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531886
1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
CID 159507170
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
CID 159942381
[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite
CID 174007230
1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 163978585
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
1-[(1R,3R,4R,6S,7S)-1-ethyl-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261254
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione (CID 118531871) is 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione is CC[C@@]12CS(=O)(=O)N(C)[C@@H](C1C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.
What is the InChIKey of 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MCOIBIWXVIDLET-HPKRXAJPSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-5-14-7-23(20,21)16(4)10(9(14)3)12(22-14)17-6-8(2)11(18)15-13(17)19/h6,9-10,12H,5,7H2,1-4H3,(H,15,18,19)/t9?,10-,12+,14+/m0/s1.
What are the key properties of 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 343.41 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118531871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).