2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine

C20H20N4OS3 — CID 135387561

IUPAC2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3ncsc3C)c2c1N
InChIInChI=1S/C20H20N4OS3/c1-3-4-8-28(25)20-17(21)16-14(18-12(2)26-11-23-18)9-15(24-19(16)27-20)13-6-5-7-22-10-13/h5-7,9-11H,3-4,8,21H2,1-2H3
InChIKeyHEQIJIYRIBITQE-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.28
Rot. Bonds6

About 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 135387561) has the molecular formula C20H20N4OS3 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
PubChem CID135387561
Molecular FormulaC20H20N4OS3
Molecular Weight428.61 g/mol
Exact Mass428.08
IUPAC Name2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3ncsc3C)c2c1N
InChIInChI=1S/C20H20N4OS3/c1-3-4-8-28(25)20-17(21)16-14(18-12(2)26-11-23-18)9-15(24-19(16)27-20)13-6-5-7-22-10-13/h5-7,9-11H,3-4,8,21H2,1-2H3
InChIKeyHEQIJIYRIBITQE-UHFFFAOYSA-N
XLogP5.28
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine (CID 135387561) is 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3ncsc3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is HEQIJIYRIBITQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS3/c1-3-4-8-28(25)20-17(21)16-14(18-12(2)26-11-23-18)9-15(24-19(16)27-20)13-6-5-7-22-10-13/h5-7,9-11H,3-4,8,21H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 428.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(5-methyl-1,3-thiazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 135387561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).