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

C20H23N5OS3 — CID 129266591

IUPAC4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C20H23N5OS3/c1-4-5-6-9-29(26)20-17(21)16-13(15-11-23-12(2)25(15)3)10-14(24-19(16)28-20)18-22-7-8-27-18/h7-8,10-11H,4-6,9,21H2,1-3H3
InChIKeyMSIQNHFZBOHDJL-UHFFFAOYSA-N
MW445.64 g/mol
LogP5.01
Rot. Bonds7

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

4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 129266591) has the molecular formula C20H23N5OS3 and a molecular weight of 445.64 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID129266591
Molecular FormulaC20H23N5OS3
Molecular Weight445.64 g/mol
Exact Mass445.11
IUPAC Name4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C20H23N5OS3/c1-4-5-6-9-29(26)20-17(21)16-13(15-11-23-12(2)25(15)3)10-14(24-19(16)28-20)18-22-7-8-27-18/h7-8,10-11H,4-6,9,21H2,1-3H3
InChIKeyMSIQNHFZBOHDJL-UHFFFAOYSA-N
XLogP5.01
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 129266591) is 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is MSIQNHFZBOHDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS3/c1-4-5-6-9-29(26)20-17(21)16-13(15-11-23-12(2)25(15)3)10-14(24-19(16)28-20)18-22-7-8-27-18/h7-8,10-11H,4-6,9,21H2,1-3H3.
What are the key properties of 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 445.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129266591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).