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

C21H21N3O2S3 — CID 118059081

IUPAC[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(CO)c3)c2c1N
InChIInChI=1S/C21H21N3O2S3/c1-2-3-9-29(26)21-18(22)17-15(14-6-4-5-13(10-14)12-25)11-16(24-20(17)28-21)19-23-7-8-27-19/h4-8,10-11,25H,2-3,9,12,22H2,1H3
InChIKeyIPUASUDWUJPHPE-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.07
Rot. Bonds7

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

[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (PubChem CID 118059081) has the molecular formula C21H21N3O2S3 and a molecular weight of 443.62 g/mol. Its IUPAC name is [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
PubChem CID118059081
Molecular FormulaC21H21N3O2S3
Molecular Weight443.62 g/mol
Exact Mass443.08
IUPAC Name[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(CO)c3)c2c1N
InChIInChI=1S/C21H21N3O2S3/c1-2-3-9-29(26)21-18(22)17-15(14-6-4-5-13(10-14)12-25)11-16(24-20(17)28-21)19-23-7-8-27-19/h4-8,10-11,25H,2-3,9,12,22H2,1H3
InChIKeyIPUASUDWUJPHPE-UHFFFAOYSA-N
XLogP5.07
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The IUPAC name of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (CID 118059081) is [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.
What is the SMILES notation for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The canonical SMILES for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(CO)c3)c2c1N.
What is the InChIKey of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The InChIKey is IPUASUDWUJPHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S3/c1-2-3-9-29(26)21-18(22)17-15(14-6-4-5-13(10-14)12-25)11-16(24-20(17)28-21)19-23-7-8-27-19/h4-8,10-11,25H,2-3,9,12,22H2,1H3.
What are the key properties of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol has a molecular weight of 443.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 118059081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).