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

C22H17F3N2O5S2 — CID 22868873

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

(6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22868873) has the molecular formula C22H17F3N2O5S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22868873
• Molecular Formula: C22H17F3N2O5S2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.05
• IUPAC Name: (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-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(Sc3ccccc3OC(F)(F)F)CS[C@@H]12
• InChI: InChI=1S/C22H17F3N2O5S2/c23-22(24,25)32-13-8-4-5-9-14(13)34-15-11-33-20-17(19(29)27(20)18(15)21(30)31)26-16(28)10-12-6-2-1-3-7-12/h1-9,17,20H,10-11H2,(H,26,28)(H,30,31)/t17-,20+/m1/s1
• InChIKey: CSAIOECZRODZPK-XLIONFOSSA-N
• XLogP: 3.62
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22868873) is (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-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(Sc3ccccc3OC(F)(F)F)CS[C@@H]12.

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

The InChIKey is CSAIOECZRODZPK-XLIONFOSSA-N. The full InChI is InChI=1S/C22H17F3N2O5S2/c23-22(24,25)32-13-8-4-5-9-14(13)34-15-11-33-20-17(19(29)27(20)18(15)21(30)31)26-16(28)10-12-6-2-1-3-7-12/h1-9,17,20H,10-11H2,(H,26,28)(H,30,31)/t17-,20+/m1/s1.

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

(6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22868873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).