3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid

C21H23ClN2O3S2 — CID 118195036

About 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid

3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid (PubChem CID 118195036) has the molecular formula C21H23ClN2O3S2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 118195036
• Molecular Formula: C21H23ClN2O3S2
• Molecular Weight: 451.01 g/mol
• Exact Mass: 450.08
• IUPAC Name: 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(Cl)ncc1C1=C(CC(C)(C)C(=O)O)c2ncccc2C(C)(C)S1=S=O
• InChI: InChI=1S/C21H23ClN2O3S2/c1-12-9-16(22)24-11-14(12)18-13(10-20(2,3)19(25)26)17-15(7-6-8-23-17)21(4,5)29(18)28-27/h6-9,11H,10H2,1-5H3,(H,25,26)
• InChIKey: MUQXXQAOSGSULT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 80.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid (CID 118195036) is 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid is Cc1cc(Cl)ncc1C1=C(CC(C)(C)C(=O)O)c2ncccc2C(C)(C)S1=S=O.

What is the InChIKey of 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid?

The InChIKey is MUQXXQAOSGSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S2/c1-12-9-16(22)24-11-14(12)18-13(10-20(2,3)19(25)26)17-15(7-6-8-23-17)21(4,5)29(18)28-27/h6-9,11H,10H2,1-5H3,(H,25,26).

What are the key properties of 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid?

3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid has a molecular weight of 451.01 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(6-chloro-4-methyl-3-pyridinyl)-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-8-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118195036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).