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

C19H14N2O4S2 — CID 67657888

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

(6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67657888) has the molecular formula C19H14N2O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67657888
• Molecular Formula: C19H14N2O4S2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.04
• IUPAC Name: (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc4oc5ccccc5c4c3)CS[C@H]12
• InChI: InChI=1S/C19H14N2O4S2/c20-15-17(22)21-16(19(23)24)14(8-26-18(15)21)27-9-5-6-13-11(7-9)10-3-1-2-4-12(10)25-13/h1-7,15,18H,8,20H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: WABLYXQHWUUVDG-CRAIPNDOSA-N
• XLogP: 3.22
• TPSA: 96.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67657888) is (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc4oc5ccccc5c4c3)CS[C@H]12.

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

The InChIKey is WABLYXQHWUUVDG-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H14N2O4S2/c20-15-17(22)21-16(19(23)24)14(8-26-18(15)21)27-9-5-6-13-11(7-9)10-3-1-2-4-12(10)25-13/h1-7,15,18H,8,20H2,(H,23,24)/t15-,18-/m1/s1.

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

(6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-dibenzofuran-2-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67657888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).