2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine

C₂₁H₂₂FN₅OS₂ — CID 149038766

About 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine (PubChem CID 149038766) has the molecular formula C₂₁H₂₂FN₅OS₂ and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 149038766
• Molecular Formula: C₂₁H₂₂FN₅OS₂
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)c1sc2nc(-c3ncccc3F)cc(-c3cnc(C)n3C)c2c1N
• InChI: InChI=1S/C21H22FN5OS2/c1-4-5-9-30(28)21-18(23)17-13(16-11-25-12(2)27(16)3)10-15(26-20(17)29-21)19-14(22)7-6-8-24-19/h6-8,10-11H,4-5,9,23H2,1-3H3
• InChIKey: QHDQEQCKHVOYML-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine (CID 149038766) is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3ncccc3F)cc(-c3cnc(C)n3C)c2c1N.

What is the InChIKey of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is QHDQEQCKHVOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c1-4-5-9-30(28)21-18(23)17-13(16-11-25-12(2)27(16)3)10-15(26-20(17)29-21)19-14(22)7-6-8-24-19/h6-8,10-11H,4-5,9,23H2,1-3H3.

What are the key properties of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine?

2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 443.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 149038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149038766 — identifiers, structure, computed properties (public domain)

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