1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C20H21N3O3S — CID 164699727

About 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164699727) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164699727
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• SMILES: Cc1cc(N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)nc(C)c1C#N
• InChI: InChI=1S/C20H21N3O3S/c1-12-9-18(22-13(2)14(12)11-21)23-6-4-20(5-7-23)15-10-17(19(24)25)27-16(15)3-8-26-20/h9-10H,3-8H2,1-2H3,(H,24,25)
• InChIKey: XMPLZZBOOJFLQP-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164699727) is 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

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

The canonical SMILES for 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is Cc1cc(N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)nc(C)c1C#N.

What is the InChIKey of 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The InChIKey is XMPLZZBOOJFLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-9-18(22-13(2)14(12)11-21)23-6-4-20(5-7-23)15-10-17(19(24)25)27-16(15)3-8-26-20/h9-10H,3-8H2,1-2H3,(H,24,25).

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

1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164699727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).