tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H26N2O3S2 — CID 131710421

About tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131710421) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131710421
• Molecular Formula: C21H26N2O3S2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.14
• IUPAC Name: tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=S)Cc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C21H26N2O3S2/c1-5-14-12-28-19-16(22-15(27)11-13-9-7-6-8-10-13)18(24)23(19)17(14)20(25)26-21(2,3)4/h6-10,16,19H,5,11-12H2,1-4H3,(H,22,27)/t16-,19-/m1/s1
• InChIKey: DNZMPUSHJLHIQM-VQIMIIECSA-N
• XLogP: 3.44
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131710421) is tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=S)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DNZMPUSHJLHIQM-VQIMIIECSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-5-14-12-28-19-16(22-15(27)11-13-9-7-6-8-10-13)18(24)23(19)17(14)20(25)26-21(2,3)4/h6-10,16,19H,5,11-12H2,1-4H3,(H,22,27)/t16-,19-/m1/s1.

What are the key properties of tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131710421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).