3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

C23H24N4O3S3 — CID 118059077

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCO)c3)c2c1N
InChIInChI=1S/C23H24N4O3S3/c1-2-3-11-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-8-10-31-21)14-5-4-6-15(12-14)20(29)25-7-9-28/h4-6,8,10,12-13,28H,2-3,7,9,11,24H2,1H3,(H,25,29)
InChIKeyOFKGLSDFWPKLEY-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.30
Rot. Bonds9

About 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 118059077) has the molecular formula C23H24N4O3S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID118059077
Molecular FormulaC23H24N4O3S3
Molecular Weight500.67 g/mol
Exact Mass500.10
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCO)c3)c2c1N
InChIInChI=1S/C23H24N4O3S3/c1-2-3-11-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-8-10-31-21)14-5-4-6-15(12-14)20(29)25-7-9-28/h4-6,8,10,12-13,28H,2-3,7,9,11,24H2,1H3,(H,25,29)
InChIKeyOFKGLSDFWPKLEY-UHFFFAOYSA-N
XLogP4.30
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (CID 118059077) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCO)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]-N-(2-hydroxyethyl)benzamide?
The InChIKey is OFKGLSDFWPKLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S3/c1-2-3-11-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-8-10-31-21)14-5-4-6-15(12-14)20(29)25-7-9-28/h4-6,8,10,12-13,28H,2-3,7,9,11,24H2,1H3,(H,25,29).
What are the key properties of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 500.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 118059077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).