(6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H13N7O4S2 — CID 57307635

About (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57307635) has the molecular formula C13H13N7O4S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57307635
• Molecular Formula: C13H13N7O4S2
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.05
• IUPAC Name: (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(N)C(=O)N2C(C(=O)O)=C(CSc3ccc4nnnn4n3)CS[C@H]21
• InChI: InChI=1S/C13H13N7O4S2/c1-24-13(14)11(23)19-9(10(21)22)6(5-26-12(13)19)4-25-8-3-2-7-15-17-18-20(7)16-8/h2-3,12H,4-5,14H2,1H3,(H,21,22)/t12-,13-/m0/s1
• InChIKey: MEHYOPRIUWMCCU-STQMWFEESA-N
• XLogP: -0.83
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57307635) is (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(N)C(=O)N2C(C(=O)O)=C(CSc3ccc4nnnn4n3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MEHYOPRIUWMCCU-STQMWFEESA-N. The full InChI is InChI=1S/C13H13N7O4S2/c1-24-13(14)11(23)19-9(10(21)22)6(5-26-12(13)19)4-25-8-3-2-7-15-17-18-20(7)16-8/h2-3,12H,4-5,14H2,1H3,(H,21,22)/t12-,13-/m0/s1.

What are the key properties of (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57307635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).