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

C21H19N3O3S3 — CID 118059083

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N
InChIInChI=1S/C21H19N3O3S3/c1-2-3-9-30(27)21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-8-28-18/h4-8,10-11H,2-3,9,22H2,1H3,(H,25,26)
InChIKeyBWFPAAMWIGEKEY-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.27
Rot. Bonds7

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

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 118059083) has the molecular formula C21H19N3O3S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID118059083
Molecular FormulaC21H19N3O3S3
Molecular Weight457.60 g/mol
Exact Mass457.06
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N
InChIInChI=1S/C21H19N3O3S3/c1-2-3-9-30(27)21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-8-28-18/h4-8,10-11H,2-3,9,22H2,1H3,(H,25,26)
InChIKeyBWFPAAMWIGEKEY-UHFFFAOYSA-N
XLogP5.27
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.27
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]benzoic acid?
The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (CID 118059083) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)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]benzoic acid?
The InChIKey is BWFPAAMWIGEKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S3/c1-2-3-9-30(27)21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-8-28-18/h4-8,10-11H,2-3,9,22H2,1H3,(H,25,26).
What are the key properties of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 457.60 g/mol, XLogP of 5.27, 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]benzoic acid is sourced from PubChem (CID 118059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).