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

C24H19N3O3S3 — CID 122624307

IUPAC2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
SMILESNc1c(S(=O)c2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12
InChIInChI=1S/C24H19N3O3S3/c25-21-20-18(15-6-8-16(9-7-15)30-12-11-28)14-19(22-26-10-13-31-22)27-23(20)32-24(21)33(29)17-4-2-1-3-5-17/h1-10,13-14,28H,11-12,25H2
InChIKeyHBEPXSUKXMMADF-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.21
Rot. Bonds7

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

2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol (PubChem CID 122624307) has the molecular formula C24H19N3O3S3 and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
PubChem CID122624307
Molecular FormulaC24H19N3O3S3
Molecular Weight493.64 g/mol
Exact Mass493.06
IUPAC Name2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
SMILESNc1c(S(=O)c2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12
InChIInChI=1S/C24H19N3O3S3/c25-21-20-18(15-6-8-16(9-7-15)30-12-11-28)14-19(22-26-10-13-31-22)27-23(20)32-24(21)33(29)17-4-2-1-3-5-17/h1-10,13-14,28H,11-12,25H2
InChIKeyHBEPXSUKXMMADF-UHFFFAOYSA-N
XLogP5.21
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol (CID 122624307) is 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol is Nc1c(S(=O)c2ccccc2)sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c12.
What is the InChIKey of 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
The InChIKey is HBEPXSUKXMMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S3/c25-21-20-18(15-6-8-16(9-7-15)30-12-11-28)14-19(22-26-10-13-31-22)27-23(20)32-24(21)33(29)17-4-2-1-3-5-17/h1-10,13-14,28H,11-12,25H2.
What are the key properties of 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol?
2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol has a molecular weight of 493.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-(benzenesulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol is sourced from PubChem (CID 122624307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).