benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H30N2O6S2 — CID 154411769

About benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154411769) has the molecular formula C35H30N2O6S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154411769
• Molecular Formula: C35H30N2O6S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.15
• IUPAC Name: benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)Oc1cccc(CC2C=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3S2)c1
• InChI: InChI=1S/C35H30N2O6S2/c1-22(38)42-26-15-8-10-23(18-26)19-28-20-29(35(41)43-32(24-11-4-2-5-12-24)25-13-6-3-7-14-25)37-33(40)31(34(37)45-28)36-30(39)21-27-16-9-17-44-27/h2-18,20,28,31-32,34H,19,21H2,1H3,(H,36,39)/t28?,31?,34-/m1/s1
• InChIKey: XGQDTFOYHSUKAV-CDOXDNLISA-N
• XLogP: 5.44
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154411769) is benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)Oc1cccc(CC2C=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3S2)c1.

What is the InChIKey of benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XGQDTFOYHSUKAV-CDOXDNLISA-N. The full InChI is InChI=1S/C35H30N2O6S2/c1-22(38)42-26-15-8-10-23(18-26)19-28-20-29(35(41)43-32(24-11-4-2-5-12-24)25-13-6-3-7-14-25)37-33(40)31(34(37)45-28)36-30(39)21-27-16-9-17-44-27/h2-18,20,28,31-32,34H,19,21H2,1H3,(H,36,39)/t28?,31?,34-/m1/s1.

What are the key properties of benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-4-[(3-acetyloxyphenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154411769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).