tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H22N2O6S2 — CID 10320261

IUPACtert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H22N2O6S2/c1-10-12(16(22)26-18(2,3)4)20-14(21)13(25-5)15(20)28(23,24)17(10)27-11-8-6-7-9-19-11/h6-9,13,15,17H,1-5H3/t13-,15+,17-/m0/s1
InChIKeyNEVRLIGKDQEOBP-LXZKKBNFSA-N
MW426.52 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10320261) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10320261
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Nametert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H22N2O6S2/c1-10-12(16(22)26-18(2,3)4)20-14(21)13(25-5)15(20)28(23,24)17(10)27-11-8-6-7-9-19-11/h6-9,13,15,17H,1-5H3/t13-,15+,17-/m0/s1
InChIKeyNEVRLIGKDQEOBP-LXZKKBNFSA-N
XLogP1.73
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10320261) is tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)[C@H]12.
What is the InChIKey of tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NEVRLIGKDQEOBP-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-10-12(16(22)26-18(2,3)4)20-14(21)13(25-5)15(20)28(23,24)17(10)27-11-8-6-7-9-19-11/h6-9,13,15,17H,1-5H3/t13-,15+,17-/m0/s1.
What are the key properties of tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-4-pyridin-2-ylsulfanyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10320261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).