(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H24N4O7S2 — CID 54172548

About (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54172548) has the molecular formula C23H24N4O7S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54172548
• Molecular Formula: C23H24N4O7S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.11
• IUPAC Name: (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccsc3)[C@@H]2SC1
• InChI: InChI=1S/C23H24N4O7S2/c1-2-33-10-15-12-36-22-18(25-20(28)17(24)14-7-8-35-11-14)21(29)26(22)19(15)23(30)34-9-13-3-5-16(6-4-13)27(31)32/h3-8,11,17-18,22H,2,9-10,12,24H2,1H3,(H,25,28)/t17?,18?,22-/m0/s1
• InChIKey: OWASXUNPXASQDA-IRZJEQJZSA-N
• XLogP: 2.09
• TPSA: 154.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
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 (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54172548) is (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccsc3)[C@@H]2SC1.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OWASXUNPXASQDA-IRZJEQJZSA-N. The full InChI is InChI=1S/C23H24N4O7S2/c1-2-33-10-15-12-36-22-18(25-20(28)17(24)14-7-8-35-11-14)21(29)26(22)19(15)23(30)34-9-13-3-5-16(6-4-13)27(31)32/h3-8,11,17-18,22H,2,9-10,12,24H2,1H3,(H,25,28)/t17?,18?,22-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54172548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).