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

C22H23N3O2S3 — CID 122635084

IUPAC2-[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(CCO)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3/c1-2-3-12-30(27)22-19(23)18-16(15-6-4-14(5-7-15)8-10-26)13-17(25-21(18)29-22)20-24-9-11-28-20/h4-7,9,11,13,26H,2-3,8,10,12,23H2,1H3
InChIKeyVLWFGOVJGNTYPI-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.11
Rot. Bonds8

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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol (PubChem CID 122635084) has the molecular formula C22H23N3O2S3 and a molecular weight of 457.65 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol
PubChem CID122635084
Molecular FormulaC22H23N3O2S3
Molecular Weight457.65 g/mol
Exact Mass457.10
IUPAC Name2-[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(CCO)cc3)c2c1N
InChIInChI=1S/C22H23N3O2S3/c1-2-3-12-30(27)22-19(23)18-16(15-6-4-14(5-7-15)8-10-26)13-17(25-21(18)29-22)20-24-9-11-28-20/h4-7,9,11,13,26H,2-3,8,10,12,23H2,1H3
InChIKeyVLWFGOVJGNTYPI-UHFFFAOYSA-N
XLogP5.11
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol (CID 122635084) is 2-[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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The canonical SMILES for 2-[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(CCO)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
The InChIKey is VLWFGOVJGNTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3/c1-2-3-12-30(27)22-19(23)18-16(15-6-4-14(5-7-15)8-10-26)13-17(25-21(18)29-22)20-24-9-11-28-20/h4-7,9,11,13,26H,2-3,8,10,12,23H2,1H3.
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol?
2-[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 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 122635084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).