tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H28N4O6S2 — CID 54262104

About tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54262104) has the molecular formula C22H28N4O6S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54262104
• Molecular Formula: C22H28N4O6S2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.15
• IUPAC Name: tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1=C(NC(=O)N2CCOCC2)CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N12
• InChI: InChI=1S/C22H28N4O6S2/c1-22(2,3)32-20(29)17-14(23-21(30)25-6-8-31-9-7-25)12-34-19-16(18(28)26(17)19)24-15(27)11-13-5-4-10-33-13/h4-5,10,16,19H,6-9,11-12H2,1-3H3,(H,23,30)(H,24,27)/t16?,19-/m0/s1
• InChIKey: REFVEWCBDHZFBG-CVMIBEPCSA-N
• XLogP: 1.29
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54262104) is tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(NC(=O)N2CCOCC2)CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N12.

What is the InChIKey of tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is REFVEWCBDHZFBG-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H28N4O6S2/c1-22(2,3)32-20(29)17-14(23-21(30)25-6-8-31-9-7-25)12-34-19-16(18(28)26(17)19)24-15(27)11-13-5-4-10-33-13/h4-5,10,16,19H,6-9,11-12H2,1-3H3,(H,23,30)(H,24,27)/t16?,19-/m0/s1.

What are the key properties of tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(morpholine-4-carbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54262104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).