benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H24N2O3S2 — CID 67712765

About benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67712765) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67712765
• Molecular Formula: C23H24N2O3S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.12
• IUPAC Name: benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)[C@H]2SC1
• InChI: InChI=1S/C23H24N2O3S2/c1-2-29-13-17-14-30-22-18(24)21(26)25(22)19(17)23(27)28-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18,20,22H,2,13-14,24H2,1H3/t18?,22-/m1/s1
• InChIKey: SOKUZRUJWFUSDL-LMNIDFBRSA-N
• XLogP: 3.57
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67712765) is benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SOKUZRUJWFUSDL-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-2-29-13-17-14-30-22-18(24)21(26)25(22)19(17)23(27)28-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18,20,22H,2,13-14,24H2,1H3/t18?,22-/m1/s1.

What are the key properties of benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67712765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).