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

C18H19N5OS3 — CID 118051895

IUPAC2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N
InChIInChI=1S/C18H19N5OS3/c1-3-4-9-27(24)18-14(19)13-11(15-20-5-7-23(15)2)10-12(22-17(13)26-18)16-21-6-8-25-16/h5-8,10H,3-4,9,19H2,1-2H3
InChIKeyGPRBWEBJLQKFDL-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.31
Rot. Bonds6

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

2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118051895) has the molecular formula C18H19N5OS3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118051895
Molecular FormulaC18H19N5OS3
Molecular Weight417.59 g/mol
Exact Mass417.08
IUPAC Name2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N
InChIInChI=1S/C18H19N5OS3/c1-3-4-9-27(24)18-14(19)13-11(15-20-5-7-23(15)2)10-12(22-17(13)26-18)16-21-6-8-25-16/h5-8,10H,3-4,9,19H2,1-2H3
InChIKeyGPRBWEBJLQKFDL-UHFFFAOYSA-N
XLogP4.31
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118051895) is 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is GPRBWEBJLQKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS3/c1-3-4-9-27(24)18-14(19)13-11(15-20-5-7-23(15)2)10-12(22-17(13)26-18)16-21-6-8-25-16/h5-8,10H,3-4,9,19H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 417.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118051895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).