(4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H22N2O5S2 — CID 57105541

About (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57105541) has the molecular formula C27H22N2O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57105541
• Molecular Formula: C27H22N2O5S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.10
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(Sc3ccc4c(c3)oc3ccccc34)CS[C@H]3[C@H](N)C(=O)N23)cc1
• InChI: InChI=1S/C27H22N2O5S2/c1-32-16-8-6-15(7-9-16)13-33-27(31)24-22(14-35-26-23(28)25(30)29(24)26)36-17-10-11-19-18-4-2-3-5-20(18)34-21(19)12-17/h2-12,23,26H,13-14,28H2,1H3/t23-,26+/m1/s1
• InChIKey: SGEBQIUONOCTJN-BVAGGSTKSA-N
• XLogP: 4.88
• TPSA: 95.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57105541) is (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Sc3ccc4c(c3)oc3ccccc34)CS[C@H]3[C@H](N)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SGEBQIUONOCTJN-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H22N2O5S2/c1-32-16-8-6-15(7-9-16)13-33-27(31)24-22(14-35-26-23(28)25(30)29(24)26)36-17-10-11-19-18-4-2-3-5-20(18)34-21(19)12-17/h2-12,23,26H,13-14,28H2,1H3/t23-,26+/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57105541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).