(6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20N7O7S2+ — CID 88733577

About (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88733577) has the molecular formula C22H20N7O7S2+ and a molecular weight of 558.58 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88733577
• Molecular Formula: C22H20N7O7S2+
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.09
• IUPAC Name: (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccsc4c3)CS[C@H]12)c1cc(N)on1
• InChI: InChI=1S/C22H19N7O7S2/c23-14(30)8-35-27-16(12-5-15(24)36-26-12)19(31)25-17-20(32)29-18(22(33)34)11(9-38-21(17)29)6-28-3-1-10-2-4-37-13(10)7-28/h1-5,7,17,21H,6,8-9H2,(H5-,23,24,25,26,30,31,33,34)/p+1/b27-16+/t17?,21-/m1/s1
• InChIKey: UUBORECBYKCDHH-STEUTRIPSA-O
• XLogP: -0.60
• TPSA: 207.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88733577) is (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccsc4c3)CS[C@H]12)c1cc(N)on1.

What is the InChIKey of (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UUBORECBYKCDHH-STEUTRIPSA-O. The full InChI is InChI=1S/C22H19N7O7S2/c23-14(30)8-35-27-16(12-5-15(24)36-26-12)19(31)25-17-20(32)29-18(22(33)34)11(9-38-21(17)29)6-28-3-1-10-2-4-37-13(10)7-28/h1-5,7,17,21H,6,8-9H2,(H5-,23,24,25,26,30,31,33,34)/p+1/b27-16+/t17?,21-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 558.58 g/mol, XLogP of -0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88733577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).