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

C21H22FN5OS2 — CID 149038766

IUPAC2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncccc3F)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=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
InChIKeyQHDQEQCKHVOYML-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.70
Rot. Bonds6

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 Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine
PubChem CID149038766
Molecular FormulaC21H22FN5OS2
Molecular Weight443.57 g/mol
Exact Mass443.12
IUPAC Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncccc3F)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=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
InChIKeyQHDQEQCKHVOYML-UHFFFAOYSA-N
XLogP4.70
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).