6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C19H25N4O7S+ — CID 53290557

About 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 53290557) has the molecular formula C19H25N4O7S+ and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 53290557
• Molecular Formula: C19H25N4O7S+
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.14
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2c(=O)o[nH][n+]2C)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C19H24N4O7S/c1-6-28-16(25)12-10-7-8-23(18(27)29-19(2,3)4)9-11(10)31-15(12)20-14(24)13-17(26)30-21-22(13)5/h6-9H2,1-5H3,(H-,20,21,24,25,26)/p+1
• InChIKey: NDOMZRFEKIRSSK-UHFFFAOYSA-O
• XLogP: 1.58
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 53290557) is 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2c(=O)o[nH][n+]2C)sc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is NDOMZRFEKIRSSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N4O7S/c1-6-28-16(25)12-10-7-8-23(18(27)29-19(2,3)4)9-11(10)31-15(12)20-14(24)13-17(26)30-21-22(13)5/h6-9H2,1-5H3,(H-,20,21,24,25,26)/p+1.

What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 53290557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).