(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C25H23N3O10S2 — CID 173431786

About (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173431786) has the molecular formula C25H23N3O10S2 and a molecular weight of 589.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173431786
• Molecular Formula: C25H23N3O10S2
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.08
• IUPAC Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)OCC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)CN2C(=O)C(N(C(C)=O)c3cccs3)[C@H]2SC1=COC=O
• InChI: InChI=1S/C25H23N3O10S2/c1-15(30)27(20-4-3-9-39-20)21-22(32)26-12-25(13-38-16(2)31,19(11-36-14-29)40-23(21)26)24(33)37-10-17-5-7-18(8-6-17)28(34)35/h3-9,11,14,21,23H,10,12-13H2,1-2H3/t21?,23-,25?/m1/s1
• InChIKey: CROZPWGMBJZBNR-XRODLIKFSA-N
• XLogP: 2.60
• TPSA: 162.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173431786) is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)OCC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)CN2C(=O)C(N(C(C)=O)c3cccs3)[C@H]2SC1=COC=O.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is CROZPWGMBJZBNR-XRODLIKFSA-N. The full InChI is InChI=1S/C25H23N3O10S2/c1-15(30)27(20-4-3-9-39-20)21-22(32)26-12-25(13-38-16(2)31,19(11-36-14-29)40-23(21)26)24(33)37-10-17-5-7-18(8-6-17)28(34)35/h3-9,11,14,21,23H,10,12-13H2,1-2H3/t21?,23-,25?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173431786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).