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

C31H30N2O7S2 — CID 70617993

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

benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70617993) has the molecular formula C31H30N2O7S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-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,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70617993
• Molecular Formula: C31H30N2O7S2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.15
• IUPAC Name: benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C(C)OC(C)=O)=CS[C@@H]21
• InChI: InChI=1S/C31H30N2O7S2/c1-19(39-20(2)34)24-18-42-30-31(38-3,32-25(35)17-23-15-10-16-41-23)29(37)33(30)26(24)28(36)40-27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,18-19,26-27,30H,17H2,1-3H3,(H,32,35)/t19?,26?,30-,31+/m1/s1
• InChIKey: FIRFWZDAVHAMQM-YHDPMHDISA-N
• XLogP: 4.20
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-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,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70617993) is benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-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,7S)-3-(1-acetyloxyethyl)-7-methoxy-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,7S)-3-(1-acetyloxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C(C)OC(C)=O)=CS[C@@H]21.

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

The InChIKey is FIRFWZDAVHAMQM-YHDPMHDISA-N. The full InChI is InChI=1S/C31H30N2O7S2/c1-19(39-20(2)34)24-18-42-30-31(38-3,32-25(35)17-23-15-10-16-41-23)29(37)33(30)26(24)28(36)40-27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,18-19,26-27,30H,17H2,1-3H3,(H,32,35)/t19?,26?,30-,31+/m1/s1.

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

benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-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 606.72 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-3-(1-acetyloxyethyl)-7-methoxy-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 70617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).