1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C17H20N4O5S — CID 164691982

About 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164691982) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164691982
• Molecular Formula: C17H20N4O5S
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.12
• IUPAC Name: 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• SMILES: COc1nc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)nn1C
• InChI: InChI=1S/C17H20N4O5S/c1-20-16(25-2)18-13(19-20)14(22)21-6-4-17(5-7-21)10-9-12(15(23)24)27-11(10)3-8-26-17/h9H,3-8H2,1-2H3,(H,23,24)
• InChIKey: RYQSVAFJRVKESQ-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The IUPAC name of 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164691982) is 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

What is the SMILES notation for 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The canonical SMILES for 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is COc1nc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)nn1C.

What is the InChIKey of 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The InChIKey is RYQSVAFJRVKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-20-16(25-2)18-13(19-20)14(22)21-6-4-17(5-7-21)10-9-12(15(23)24)27-11(10)3-8-26-17/h9H,3-8H2,1-2H3,(H,23,24).

What are the key properties of 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).