4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine

C18H18FN5O2S3 — CID 118059071

IUPAC4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine
SMILESCOCCS(=O)c1sc2nc(-c3nc(F)cs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H18FN5O2S3/c1-9-21-7-12(24(9)2)10-6-11(16-23-13(19)8-27-16)22-17-14(10)15(20)18(28-17)29(25)5-4-26-3/h6-8H,4-5,20H2,1-3H3
InChIKeyGLJKBEAKYAHVTO-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.60
Rot. Bonds6

About 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine

4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059071) has the molecular formula C18H18FN5O2S3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059071
Molecular FormulaC18H18FN5O2S3
Molecular Weight451.57 g/mol
Exact Mass451.06
IUPAC Name4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine
SMILESCOCCS(=O)c1sc2nc(-c3nc(F)cs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H18FN5O2S3/c1-9-21-7-12(24(9)2)10-6-11(16-23-13(19)8-27-16)22-17-14(10)15(20)18(28-17)29(25)5-4-26-3/h6-8H,4-5,20H2,1-3H3
InChIKeyGLJKBEAKYAHVTO-UHFFFAOYSA-N
XLogP3.60
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine (CID 118059071) is 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine is COCCS(=O)c1sc2nc(-c3nc(F)cs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is GLJKBEAKYAHVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S3/c1-9-21-7-12(24(9)2)10-6-11(16-23-13(19)8-27-16)22-17-14(10)15(20)18(28-17)29(25)5-4-26-3/h6-8H,4-5,20H2,1-3H3.
What are the key properties of 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine?
4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 451.57 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-4-yl)-6-(4-fluoro-1,3-thiazol-2-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).