(6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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

C23H20N6O5S2 — CID 88678256

About (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 88678256) has the molecular formula C23H20N6O5S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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: 88678256
• Molecular Formula: C23H20N6O5S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.09
• IUPAC Name: (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccsc4c3)CS[C@@H]12)c1cccc(N)n1
• InChI: InChI=1S/C23H20N6O5S2/c1-34-27-17(14-3-2-4-16(24)25-14)20(30)26-18-21(31)29-19(23(32)33)13(11-36-22(18)29)9-28-7-5-12-6-8-35-15(12)10-28/h2-8,10,18,22H,9,11H2,1H3,(H3-,24,25,26,30,32,33)/t18?,22-/m0/s1
• InChIKey: YUPCJISMPVNEHM-YSYXNDDBSA-N
• XLogP: -0.38
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 88678256) is (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccsc4c3)CS[C@@H]12)c1cccc(N)n1.

What is the InChIKey of (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 YUPCJISMPVNEHM-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H20N6O5S2/c1-34-27-17(14-3-2-4-16(24)25-14)20(30)26-18-21(31)29-19(23(32)33)13(11-36-22(18)29)9-28-7-5-12-6-8-35-15(12)10-28/h2-8,10,18,22H,9,11H2,1H3,(H3-,24,25,26,30,32,33)/t18?,22-/m0/s1.

What are the key properties of (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 524.58 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]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 88678256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).