(6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H20N2O5S2 — CID 67678085

About (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67678085) has the molecular formula C27H20N2O5S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67678085
• Molecular Formula: C27H20N2O5S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.08
• IUPAC Name: (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc4c3oc3ccccc34)CS[C@H]12
• InChI: InChI=1S/C27H20N2O5S2/c30-21(13-15-7-2-1-3-8-15)28-22-25(31)29-23(27(32)33)20(14-35-26(22)29)36-19-12-6-10-17-16-9-4-5-11-18(16)34-24(17)19/h1-12,22,26H,13-14H2,(H,28,30)(H,32,33)/t22-,26-/m1/s1
• InChIKey: JRNYPMVYHFBROT-ATIYNZHBSA-N
• XLogP: 4.62
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67678085) is (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc4c3oc3ccccc34)CS[C@H]12.

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

The InChIKey is JRNYPMVYHFBROT-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H20N2O5S2/c30-21(13-15-7-2-1-3-8-15)28-22-25(31)29-23(27(32)33)20(14-35-26(22)29)36-19-12-6-10-17-16-9-4-5-11-18(16)34-24(17)19/h1-12,22,26H,13-14H2,(H,28,30)(H,32,33)/t22-,26-/m1/s1.

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

(6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67678085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).