(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate

C23H20N6O8S2 — CID 88733429

About (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate

(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate (PubChem CID 88733429) has the molecular formula C23H20N6O8S2 and a molecular weight of 572.58 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate
• PubChem CID: 88733429
• Molecular Formula: C23H20N6O8S2
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.08
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate
• SMILES: COC(=O)CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccsc4c3)CS[C@@H]12)c1cc(N)on1
• InChI: InChI=1S/C23H20N6O8S2/c1-35-16(30)9-36-27-17(13-6-15(24)37-26-13)20(31)25-18-21(32)29-19(23(33)34)12(10-39-22(18)29)7-28-4-2-11-3-5-38-14(11)8-28/h2-6,8,18,22H,7,9-10H2,1H3,(H3-,24,25,26,31,33,34)/t18?,22-/m0/s1
• InChIKey: QXZMEYNLUFJRNK-YSYXNDDBSA-N
• XLogP: -1.24
• TPSA: 193.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate (CID 88733429) is (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate is COC(=O)CON=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 (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate?

The InChIKey is QXZMEYNLUFJRNK-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H20N6O8S2/c1-35-16(30)9-36-27-17(13-6-15(24)37-26-13)20(31)25-18-21(32)29-19(23(33)34)12(10-39-22(18)29)7-28-4-2-11-3-5-38-14(11)8-28/h2-6,8,18,22H,7,9-10H2,1H3,(H3-,24,25,26,31,33,34)/t18?,22-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate?

(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate has a molecular weight of 572.58 g/mol, XLogP of -1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-(2-methoxy-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-carboxylate is sourced from PubChem (CID 88733429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).