(4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23N3O9S — CID 70627519

About (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70627519) has the molecular formula C24H23N3O9S and a molecular weight of 529.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70627519
• Molecular Formula: C24H23N3O9S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.12
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)c3c(OC)cccc3OC)[C@H]2SC1
• InChI: InChI=1S/C24H23N3O9S/c1-33-15-5-4-6-16(34-2)18(15)21(28)25-19-22(29)26-20(17(35-3)12-37-23(19)26)24(30)36-11-13-7-9-14(10-8-13)27(31)32/h4-10,19,23H,11-12H2,1-3H3,(H,25,28)/t19?,23-/m1/s1
• InChIKey: HDRUHWYYQNPVQA-LEQGEALCSA-N
• XLogP: 2.23
• TPSA: 146.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70627519) is (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)c3c(OC)cccc3OC)[C@H]2SC1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HDRUHWYYQNPVQA-LEQGEALCSA-N. The full InChI is InChI=1S/C24H23N3O9S/c1-33-15-5-4-6-16(34-2)18(15)21(28)25-19-22(29)26-20(17(35-3)12-37-23(19)26)24(30)36-11-13-7-9-14(10-8-13)27(31)32/h4-10,19,23H,11-12H2,1-3H3,(H,25,28)/t19?,23-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 529.53 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70627519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).