(4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C21H19N3O7S2 — CID 22798027

About (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22798027) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 22798027
• Molecular Formula: C21H19N3O7S2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.07
• IUPAC Name: (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS(=O)[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H19N3O7S2/c1-12-11-33(30)20-17(22-16(25)9-15-3-2-8-32-15)19(26)23(20)18(12)21(27)31-10-13-4-6-14(7-5-13)24(28)29/h2-8,17-18,20H,1,9-11H2,(H,22,25)/t17?,18?,20-,33?/m0/s1
• InChIKey: GBGKLQUBXBEBME-RZXUOGCXSA-N
• XLogP: 1.28
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22798027) is (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is GBGKLQUBXBEBME-RZXUOGCXSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-12-11-33(30)20-17(22-16(25)9-15-3-2-8-32-15)19(26)23(20)18(12)21(27)31-10-13-4-6-14(7-5-13)24(28)29/h2-8,17-18,20H,1,9-11H2,(H,22,25)/t17?,18?,20-,33?/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22798027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).