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

C31H28N2O6S2 — CID 70615773

About benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70615773) has the molecular formula C31H28N2O6S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70615773
• Molecular Formula: C31H28N2O6S2
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.14
• IUPAC Name: benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CCOC(=O)/C=C/C1=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H28N2O6S2/c1-2-38-25(35)16-15-22-19-41-30-26(32-24(34)18-23-14-9-17-40-23)29(36)33(30)27(22)31(37)39-28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,19,26-28,30H,2,18H2,1H3,(H,32,34)/b16-15+/t26-,27?,30-/m1/s1
• InChIKey: USOPGMMTMLNXFL-KDJNULLRSA-N
• XLogP: 4.40
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70615773) is benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCOC(=O)/C=C/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-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is USOPGMMTMLNXFL-KDJNULLRSA-N. The full InChI is InChI=1S/C31H28N2O6S2/c1-2-38-25(35)16-15-22-19-41-30-26(32-24(34)18-23-14-9-17-40-23)29(36)33(30)27(22)31(37)39-28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,19,26-28,30H,2,18H2,1H3,(H,32,34)/b16-15+/t26-,27?,30-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-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-[(E)-3-ethoxy-3-oxoprop-1-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 588.71 g/mol, XLogP of 4.40, 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-[(E)-3-ethoxy-3-oxoprop-1-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 70615773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).