(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C20H17N7O4S4 — CID 139718594

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718594) has the molecular formula C20H17N7O4S4 and a molecular weight of 547.67 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139718594
• Molecular Formula: C20H17N7O4S4
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.02
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3cc4c[n+](C)ccc4s3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H17N7O4S4/c1-26-4-3-10-8(6-26)5-11(34-10)9-7-33-18-13(17(29)27(18)14(9)19(30)32)22-16(28)12(24-31-2)15-23-20(21)35-25-15/h3-6,13,18H,7H2,1-2H3,(H3-,21,22,23,25,28,30,32)/b24-12-/t13-,18-/m1/s1
• InChIKey: RBLFYOLYBUKWAB-ADRBHBOUSA-N
• XLogP: 0.39
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718594) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3cc4c[n+](C)ccc4s3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is RBLFYOLYBUKWAB-ADRBHBOUSA-N. The full InChI is InChI=1S/C20H17N7O4S4/c1-26-4-3-10-8(6-26)5-11(34-10)9-7-33-18-13(17(29)27(18)14(9)19(30)32)22-16(28)12(24-31-2)15-23-20(21)35-25-15/h3-6,13,18H,7H2,1-2H3,(H3-,21,22,23,25,28,30,32)/b24-12-/t13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 547.67 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5-methylthieno[3,2-c]pyridin-5-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139718594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).