4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

C21H15F3N4O6S — CID 137258987

About 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 137258987) has the molecular formula C21H15F3N4O6S and a molecular weight of 508.43 g/mol. Its IUPAC name is 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• PubChem CID: 137258987
• Molecular Formula: C21H15F3N4O6S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.07
• IUPAC Name: 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• SMILES: CCOC(=O)c1cc(C)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(OC(F)(F)F)cc3)c(N)c12
• InChI: InChI=1S/C21H15F3N4O6S/c1-3-32-19(30)12-8-9(2)26-18-13(12)14(25)17(35-18)16(29)15-20(31)34-27-28(15)10-4-6-11(7-5-10)33-21(22,23)24/h4-8H,3H2,1-2H3,(H2-,25,27,29,31)
• InChIKey: XWQDQXNXWXYZFB-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 144.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (CID 137258987) is 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is CCOC(=O)c1cc(C)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(OC(F)(F)F)cc3)c(N)c12.

What is the InChIKey of 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The InChIKey is XWQDQXNXWXYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O6S/c1-3-32-19(30)12-8-9(2)26-18-13(12)14(25)17(35-18)16(29)15-20(31)34-27-28(15)10-4-6-11(7-5-10)33-21(22,23)24/h4-8H,3H2,1-2H3,(H2-,25,27,29,31).

What are the key properties of 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 508.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).