tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H23NO7S2 — CID 14760352

IUPACtert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)c3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C19H23NO7S2/c1-19(2,3)27-18(22)14-12(10-28(23)13-8-6-5-7-9-13)11-29(24,25)17-15(26-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3
InChIKeyDPYPORNIUGOSQS-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.00
Rot. Bonds5

About tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760352) has the molecular formula C19H23NO7S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760352
Molecular FormulaC19H23NO7S2
Molecular Weight441.53 g/mol
Exact Mass441.09
IUPAC Nametert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)c3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C19H23NO7S2/c1-19(2,3)27-18(22)14-12(10-28(23)13-8-6-5-7-9-13)11-29(24,25)17-15(26-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3
InChIKeyDPYPORNIUGOSQS-UHFFFAOYSA-N
XLogP1.00
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760352) is tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)c3ccccc3)CS(=O)(=O)C12.
What is the InChIKey of tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DPYPORNIUGOSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S2/c1-19(2,3)27-18(22)14-12(10-28(23)13-8-6-5-7-9-13)11-29(24,25)17-15(26-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).