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

C27H20N2O5S2 — CID 67658208

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

(6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67658208) has the molecular formula C27H20N2O5S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is (6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67658208
• Molecular Formula: C27H20N2O5S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.08
• IUPAC Name: (6S,7R)-3-dibenzofuran-2-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(Sc3ccc4oc5ccccc5c4c3)CS[C@@H]12
• InChI: InChI=1S/C27H20N2O5S2/c30-22(12-15-6-2-1-3-7-15)28-23-25(31)29-24(27(32)33)21(14-35-26(23)29)36-16-10-11-20-18(13-16)17-8-4-5-9-19(17)34-20/h1-11,13,23,26H,12,14H2,(H,28,30)(H,32,33)/t23-,26+/m1/s1
• InChIKey: QMWWECOTCAJXFF-BVAGGSTKSA-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 (6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67658208) is (6S,7R)-3-dibenzofuran-2-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 (6S,7R)-3-dibenzofuran-2-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-dibenzofuran-2-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(Sc3ccc4oc5ccccc5c4c3)CS[C@@H]12.

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

The InChIKey is QMWWECOTCAJXFF-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H20N2O5S2/c30-22(12-15-6-2-1-3-7-15)28-23-25(31)29-24(27(32)33)21(14-35-26(23)29)36-16-10-11-20-18(13-16)17-8-4-5-9-19(17)34-20/h1-11,13,23,26H,12,14H2,(H,28,30)(H,32,33)/t23-,26+/m1/s1.

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

(6S,7R)-3-dibenzofuran-2-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 (6S,7R)-3-dibenzofuran-2-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 67658208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).