benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H24N2O5S2 — CID 70038894

About benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70038894) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70038894
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N[C@@]1(c2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]21
• InChI: InChI=1S/C27H24N2O5S2/c1-17(31)28-27(21-13-8-14-35-21)25(33)29-22(20(15-30)16-36-26(27)29)24(32)34-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23,26,30H,15-16H2,1H3,(H,28,31)/t26-,27-/m0/s1
• InChIKey: BOYMUBJLEQKBLG-SVBPBHIXSA-N
• XLogP: 3.57
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70038894) is benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N[C@@]1(c2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]21.

What is the InChIKey of benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BOYMUBJLEQKBLG-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-17(31)28-27(21-13-8-14-35-21)25(33)29-22(20(15-30)16-36-26(27)29)24(32)34-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23,26,30H,15-16H2,1H3,(H,28,31)/t26-,27-/m0/s1.

What are the key properties of benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70038894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).