(6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl

C25H22N2O5S2 — CID 67941347

About (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl

(6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl (PubChem CID 67941347) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl
• PubChem CID: 67941347
• Molecular Formula: C25H22N2O5S2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.10
• IUPAC Name: (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl
• SMILES: Cc1cc(SC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc(=O)o1.c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C13H12N2O5S2.C12H10/c1-5-2-6(3-8(16)20-5)22-7-4-21-12-9(14)11(17)15(12)10(7)13(18)19;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-3,9,12H,4,14H2,1H3,(H,18,19);1-10H/t9-,12-;/m1./s1
• InChIKey: BCXNNEZLHBVITK-WYUVZMMLSA-N
• XLogP: 3.93
• TPSA: 113.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl?

The IUPAC name of (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl (CID 67941347) is (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl.

What is the SMILES notation for (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl?

The canonical SMILES for (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl is Cc1cc(SC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc(=O)o1.c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl?

The InChIKey is BCXNNEZLHBVITK-WYUVZMMLSA-N. The full InChI is InChI=1S/C13H12N2O5S2.C12H10/c1-5-2-6(3-8(16)20-5)22-7-4-21-12-9(14)11(17)15(12)10(7)13(18)19;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-3,9,12H,4,14H2,1H3,(H,18,19);1-10H/t9-,12-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl?

(6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl has a molecular weight of 494.59 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-(2-methyl-6-oxopyran-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,1'-biphenyl is sourced from PubChem (CID 67941347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).