(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N3O7S2 — CID 154411402

About (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154411402) has the molecular formula C20H23N3O7S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154411402
• Molecular Formula: C20H23N3O7S2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cccs1
• InChI: InChI=1S/C20H23N3O7S2/c1-3-4-7-30-22-14(13-6-5-8-31-13)17(25)21-15-18(26)23-16(20(27)28)12(9-29-11(2)24)10-32-19(15)23/h5-6,8,15,19H,3-4,7,9-10H2,1-2H3,(H,21,25)(H,27,28)/t15-,19-/m1/s1
• InChIKey: JWNOTJVOGWZXOR-DNVCBOLYSA-N
• XLogP: 1.57
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154411402) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cccs1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JWNOTJVOGWZXOR-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H23N3O7S2/c1-3-4-7-30-22-14(13-6-5-8-31-13)17(25)21-15-18(26)23-16(20(27)28)12(9-29-11(2)24)10-32-19(15)23/h5-6,8,15,19H,3-4,7,9-10H2,1-2H3,(H,21,25)(H,27,28)/t15-,19-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154411402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).