(6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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

C24H23N6O8S2+ — CID 88732577

About (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 88732577) has the molecular formula C24H23N6O8S2+ and a molecular weight of 587.62 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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: 88732577
• Molecular Formula: C24H23N6O8S2+
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.10
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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: CCOC(=O)CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccsc4c3)CS[C@H]12)c1coc(N)n1
• InChI: InChI=1S/C24H22N6O8S2/c1-2-36-16(31)10-38-28-17(14-9-37-24(25)26-14)20(32)27-18-21(33)30-19(23(34)35)13(11-40-22(18)30)7-29-5-3-12-4-6-39-15(12)8-29/h3-6,8-9,18,22H,2,7,10-11H2,1H3,(H3-,25,26,27,32,34,35)/p+1/b28-17+/t18?,22-/m1/s1
• InChIKey: KWYWMVCCAPLSOI-OWFRKKHDSA-O
• XLogP: 0.48
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 88732577) is (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 CCOC(=O)CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccsc4c3)CS[C@H]12)c1coc(N)n1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 KWYWMVCCAPLSOI-OWFRKKHDSA-O. The full InChI is InChI=1S/C24H22N6O8S2/c1-2-36-16(31)10-38-28-17(14-9-37-24(25)26-14)20(32)27-18-21(33)30-19(23(34)35)13(11-40-22(18)30)7-29-5-3-12-4-6-39-15(12)8-29/h3-6,8-9,18,22H,2,7,10-11H2,1H3,(H3-,25,26,27,32,34,35)/p+1/b28-17+/t18?,22-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 587.62 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-ethoxy-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 88732577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).