(6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N8O4S2 — CID 88625748

About (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88625748) has the molecular formula C11H14N8O4S2 and a molecular weight of 386.42 g/mol. Its IUPAC name is (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88625748
• Molecular Formula: C11H14N8O4S2
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.06
• IUPAC Name: (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](N)(NC=O)[C@H]2SC1
• InChI: InChI=1S/C11H14N8O4S2/c1-13-19-10(15-16-17-19)25-3-5-2-24-9-11(12,14-4-20)8(23)18(9)6(5)7(21)22/h4,9,13H,2-3,12H2,1H3,(H,14,20)(H,21,22)/t9-,11+/m1/s1
• InChIKey: HJNSTPQALHRUHV-KOLCDFICSA-N
• XLogP: -2.41
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88625748) is (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@](N)(NC=O)[C@H]2SC1.

What is the InChIKey of (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HJNSTPQALHRUHV-KOLCDFICSA-N. The full InChI is InChI=1S/C11H14N8O4S2/c1-13-19-10(15-16-17-19)25-3-5-2-24-9-11(12,14-4-20)8(23)18(9)6(5)7(21)22/h4,9,13H,2-3,12H2,1H3,(H,14,20)(H,21,22)/t9-,11+/m1/s1.

What are the key properties of (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 386.42 g/mol, XLogP of -2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-amino-7-formamido-3-[[1-(methylamino)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88625748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).