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

C23H25N3O2S3 — CID 122635075

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N
InChIInChI=1S/C23H25N3O2S3/c1-4-5-12-31(28)22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-11-29-20/h6-11,13,27H,4-5,12,24H2,1-3H3
InChIKeyPJXNURTZXLFYKT-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.80
Rot. Bonds7

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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (PubChem CID 122635075) has the molecular formula C23H25N3O2S3 and a molecular weight of 471.67 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]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
PubChem CID122635075
Molecular FormulaC23H25N3O2S3
Molecular Weight471.67 g/mol
Exact Mass471.11
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N
InChIInChI=1S/C23H25N3O2S3/c1-4-5-12-31(28)22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-11-29-20/h6-11,13,27H,4-5,12,24H2,1-3H3
InChIKeyPJXNURTZXLFYKT-UHFFFAOYSA-N
XLogP5.80
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.80
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]propan-2-ol?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (CID 122635075) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol.
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]propan-2-ol?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)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]propan-2-ol?
The InChIKey is PJXNURTZXLFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S3/c1-4-5-12-31(28)22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-11-29-20/h6-11,13,27H,4-5,12,24H2,1-3H3.
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]propan-2-ol?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol has a molecular weight of 471.67 g/mol, XLogP of 5.80, 7 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]propan-2-ol is sourced from PubChem (CID 122635075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).