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

C31H30N4O6S2 — CID 131711156

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

benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711156) has the molecular formula C31H30N4O6S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131711156
• Molecular Formula: C31H30N4O6S2
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.16
• IUPAC Name: benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)CNN=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C31H30N4O6S2/c1-2-40-25(37)18-33-32-17-22-19-43-30-26(34-24(36)16-23-14-9-15-42-23)29(38)35(30)27(22)31(39)41-28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,17,26,28,30,33H,2,16,18-19H2,1H3,(H,34,36)/t26?,30-/m1/s1
• InChIKey: YLDJMKKNNTWZIF-NPRFROTHSA-N
• XLogP: 3.42
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711156) is benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)CNN=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.

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

The InChIKey is YLDJMKKNNTWZIF-NPRFROTHSA-N. The full InChI is InChI=1S/C31H30N4O6S2/c1-2-40-25(37)18-33-32-17-22-19-43-30-26(34-24(36)16-23-14-9-15-42-23)29(38)35(30)27(22)31(39)41-28(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,17,26,28,30,33H,2,16,18-19H2,1H3,(H,34,36)/t26?,30-/m1/s1.

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

benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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 618.74 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]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 131711156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).