2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol

C22H23N5O3S2 — CID 167341638

IUPAC2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESCOCCS(=O)c1sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H23N5O3S2/c1-30-9-10-32(29)21-19(23)18-16(14-5-3-2-4-6-14)11-17(27-20(18)31-21)15-12-25-22(26-13-15)24-7-8-28/h2-6,11-13,28H,7-10,23H2,1H3,(H,24,25,26)
InChIKeyZIFFVOVILLGVCL-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.16
Rot. Bonds9

About 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol

2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 167341638) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID167341638
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESCOCCS(=O)c1sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H23N5O3S2/c1-30-9-10-32(29)21-19(23)18-16(14-5-3-2-4-6-14)11-17(27-20(18)31-21)15-12-25-22(26-13-15)24-7-8-28/h2-6,11-13,28H,7-10,23H2,1H3,(H,24,25,26)
InChIKeyZIFFVOVILLGVCL-UHFFFAOYSA-N
XLogP3.16
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (CID 167341638) is 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is COCCS(=O)c1sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is ZIFFVOVILLGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-30-9-10-32(29)21-19(23)18-16(14-5-3-2-4-6-14)11-17(27-20(18)31-21)15-12-25-22(26-13-15)24-7-8-28/h2-6,11-13,28H,7-10,23H2,1H3,(H,24,25,26).
What are the key properties of 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 469.59 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 167341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).