(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H20N2O9S — CID 73292880

About (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 73292880) has the molecular formula C25H20N2O9S and a molecular weight of 524.51 g/mol. Its IUPAC name is (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 73292880
• Molecular Formula: C25H20N2O9S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.09
• IUPAC Name: (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-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(COc3ccc4ccc(=O)oc4c3)CS(=O)(=O)[C@H]12
• InChI: InChI=1S/C25H20N2O9S/c28-19(10-14-4-2-1-3-5-14)26-21-23(30)27-22(25(31)32)16(13-37(33,34)24(21)27)12-35-17-8-6-15-7-9-20(29)36-18(15)11-17/h1-9,11,21,24H,10,12-13H2,(H,26,28)(H,31,32)/t21-,24-/m1/s1
• InChIKey: NCZBWTPNGJYLOC-ZJSXRUAMSA-N
• XLogP: 0.83
• TPSA: 160.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 73292880) is (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-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(COc3ccc4ccc(=O)oc4c3)CS(=O)(=O)[C@H]12.

What is the InChIKey of (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NCZBWTPNGJYLOC-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H20N2O9S/c28-19(10-14-4-2-1-3-5-14)26-21-23(30)27-22(25(31)32)16(13-37(33,34)24(21)27)12-35-17-8-6-15-7-9-20(29)36-18(15)11-17/h1-9,11,21,24H,10,12-13H2,(H,26,28)(H,31,32)/t21-,24-/m1/s1.

What are the key properties of (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.51 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 73292880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).