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

C35H30N2O6S2 — CID 70617747

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

benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70617747) has the molecular formula C35H30N2O6S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70617747
• Molecular Formula: C35H30N2O6S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.15
• IUPAC Name: benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(=O)OC(C1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H30N2O6S2/c1-22(38)42-32(25-16-9-4-10-17-25)27-21-45-34-29(36-28(39)20-26-18-11-19-44-26)33(40)37(34)30(27)35(41)43-31(23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-19,21,29-32,34H,20H2,1H3,(H,36,39)/t29-,30?,32?,34-/m1/s1
• InChIKey: LCZQVNPYQJJMHD-COQBEDBSSA-N
• XLogP: 5.58
• 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	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70617747) is benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(=O)OC(C1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.

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

The InChIKey is LCZQVNPYQJJMHD-COQBEDBSSA-N. The full InChI is InChI=1S/C35H30N2O6S2/c1-22(38)42-32(25-16-9-4-10-17-25)27-21-45-34-29(36-28(39)20-26-18-11-19-44-26)33(40)37(34)30(27)35(41)43-31(23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-19,21,29-32,34H,20H2,1H3,(H,36,39)/t29-,30?,32?,34-/m1/s1.

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

benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 70617747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).