1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol

C22H23N3O2S3 — CID 122624363

IUPAC1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)O)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3/c1-3-4-11-30(27)22-19(23)18-16(15-7-5-14(6-8-15)13(2)26)12-17(25-21(18)29-22)20-24-9-10-28-20/h5-10,12-13,26H,3-4,11,23H2,1-2H3
InChIKeyLLAYLOQGDATRDT-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.63
Rot. Bonds7

About 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol

1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol (PubChem CID 122624363) has the molecular formula C22H23N3O2S3 and a molecular weight of 457.65 g/mol. Its IUPAC name is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol
PubChem CID122624363
Molecular FormulaC22H23N3O2S3
Molecular Weight457.65 g/mol
Exact Mass457.10
IUPAC Name1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)O)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3/c1-3-4-11-30(27)22-19(23)18-16(15-7-5-14(6-8-15)13(2)26)12-17(25-21(18)29-22)20-24-9-10-28-20/h5-10,12-13,26H,3-4,11,23H2,1-2H3
InChIKeyLLAYLOQGDATRDT-UHFFFAOYSA-N
XLogP5.63
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol (CID 122624363) is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The canonical SMILES for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)O)cc3)c2c1N.
What is the InChIKey of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The InChIKey is LLAYLOQGDATRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3/c1-3-4-11-30(27)22-19(23)18-16(15-7-5-14(6-8-15)13(2)26)12-17(25-21(18)29-22)20-24-9-10-28-20/h5-10,12-13,26H,3-4,11,23H2,1-2H3.
What are the key properties of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol has a molecular weight of 457.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol is sourced from PubChem (CID 122624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).