[(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate

C29H26N6O4S2 — CID 90141898

About [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate

[(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate (PubChem CID 90141898) has the molecular formula C29H26N6O4S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate
• PubChem CID: 90141898
• Molecular Formula: C29H26N6O4S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.15
• IUPAC Name: [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate
• SMILES: CC(=O)OCC1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2[C@H]1c1nnnn1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H26N6O4S2/c1-18(36)39-16-21-17-41-29-24(30-23(37)15-22-13-8-14-40-22)28(38)34(29)26(21)27-31-32-33-35(27)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,24-26,29H,15-16H2,1H3,(H,30,37)/t24-,26-,29-/m1/s1
• InChIKey: ZKPWGQHRANLRJV-PIRIWWGTSA-N
• XLogP: 3.50
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate?

The IUPAC name of [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate (CID 90141898) is [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate.

What is the SMILES notation for [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate?

The canonical SMILES for [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate is CC(=O)OCC1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2[C@H]1c1nnnn1C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate?

The InChIKey is ZKPWGQHRANLRJV-PIRIWWGTSA-N. The full InChI is InChI=1S/C29H26N6O4S2/c1-18(36)39-16-21-17-41-29-24(30-23(37)15-22-13-8-14-40-22)28(38)34(29)26(21)27-31-32-33-35(27)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,24-26,29H,15-16H2,1H3,(H,30,37)/t24-,26-,29-/m1/s1.

What are the key properties of [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate?

[(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate has a molecular weight of 586.70 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R,7R)-2-(1-benzhydryltetrazol-5-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl acetate is sourced from PubChem (CID 90141898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).