benzhydryl (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-carboxylate

C26H22N2O5S2 — CID 67941353

About benzhydryl (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-carboxylate

benzhydryl (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-carboxylate (PubChem CID 67941353) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is benzhydryl (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-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (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-carboxylate
• PubChem CID: 67941353
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: benzhydryl (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-carboxylate
• SMILES: Cc1cc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)cc(=O)o1
• InChI: InChI=1S/C26H22N2O5S2/c1-15-12-18(13-20(29)32-15)35-19-14-34-25-21(27)24(30)28(25)22(19)26(31)33-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,21,23,25H,14,27H2,1H3/t21-,25-/m1/s1
• InChIKey: NJVRVWPHNAJVDJ-PXDATVDWSA-N
• XLogP: 3.83
• TPSA: 102.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (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-carboxylate?

The IUPAC name of benzhydryl (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-carboxylate (CID 67941353) is benzhydryl (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-carboxylate.

What is the SMILES notation for benzhydryl (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-carboxylate?

The canonical SMILES for benzhydryl (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-carboxylate is Cc1cc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@H]3SC2)cc(=O)o1.

What is the InChIKey of benzhydryl (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-carboxylate?

The InChIKey is NJVRVWPHNAJVDJ-PXDATVDWSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-15-12-18(13-20(29)32-15)35-19-14-34-25-21(27)24(30)28(25)22(19)26(31)33-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,21,23,25H,14,27H2,1H3/t21-,25-/m1/s1.

What are the key properties of benzhydryl (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-carboxylate?

benzhydryl (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-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (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-carboxylate is sourced from PubChem (CID 67941353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).