tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H28N2O5S2 — CID 70511819

About tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70511819) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70511819
• Molecular Formula: C18H28N2O5S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.14
• IUPAC Name: tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCS(=O)C(C)=CN[C@]1(OC)C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS[C@H]21
• InChI: InChI=1S/C18H28N2O5S2/c1-8-27(23)12(3)9-19-18(24-7)15(22)20-13(11(2)10-26-16(18)20)14(21)25-17(4,5)6/h9,16,19H,8,10H2,1-7H3/t16-,18-,27?/m0/s1
• InChIKey: WUXODAAYKNOVFC-ZAFKLKSISA-N
• XLogP: 2.08
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70511819) is tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCS(=O)C(C)=CN[C@]1(OC)C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS[C@H]21.

What is the InChIKey of tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WUXODAAYKNOVFC-ZAFKLKSISA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-8-27(23)12(3)9-19-18(24-7)15(22)20-13(11(2)10-26-16(18)20)14(21)25-17(4,5)6/h9,16,19H,8,10H2,1-7H3/t16-,18-,27?/m0/s1.

What are the key properties of tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).