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

C29H26N2O5S2 — CID 70603825

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

benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70603825) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-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-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70603825
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: C=CC(O)C1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H26N2O5S2/c1-2-22(32)21-17-38-28-24(30-23(33)16-20-14-9-15-37-20)27(34)31(28)25(21)29(35)36-26(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-15,17,22,24-26,28,32H,1,16H2,(H,30,33)/t22?,24-,25?,28-/m1/s1
• InChIKey: YTQBWUZXRJVQAX-TVQHGINJSA-N
• XLogP: 3.82
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-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-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70603825) is benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-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-(1-hydroxyprop-2-enyl)-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-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is C=CC(O)C1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

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

The InChIKey is YTQBWUZXRJVQAX-TVQHGINJSA-N. The full InChI is InChI=1S/C29H26N2O5S2/c1-2-22(32)21-17-38-28-24(30-23(33)16-20-14-9-15-37-20)27(34)31(28)25(21)29(35)36-26(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-15,17,22,24-26,28,32H,1,16H2,(H,30,33)/t22?,24-,25?,28-/m1/s1.

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

benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-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 546.67 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-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 70603825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).