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

C23H24N4O3S3 — CID 122624281

IUPAC4-[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(-c3ccc(C(=O)NCCO)cc3)c2c1N
InChIInChI=1S/C23H24N4O3S3/c1-2-3-12-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-9-11-31-21)14-4-6-15(7-5-14)20(29)25-8-10-28/h4-7,9,11,13,28H,2-3,8,10,12,24H2,1H3,(H,25,29)
InChIKeyIEAKQJZQWBCAQO-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.30
Rot. Bonds9

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

4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 122624281) has the molecular formula C23H24N4O3S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID122624281
Molecular FormulaC23H24N4O3S3
Molecular Weight500.67 g/mol
Exact Mass500.10
IUPAC Name4-[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(-c3ccc(C(=O)NCCO)cc3)c2c1N
InChIInChI=1S/C23H24N4O3S3/c1-2-3-12-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-9-11-31-21)14-4-6-15(7-5-14)20(29)25-8-10-28/h4-7,9,11,13,28H,2-3,8,10,12,24H2,1H3,(H,25,29)
InChIKeyIEAKQJZQWBCAQO-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 4-[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 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (CID 122624281) is 4-[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 4-[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 4-[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(-c3ccc(C(=O)NCCO)cc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is IEAKQJZQWBCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S3/c1-2-3-12-33(30)23-19(24)18-16(13-17(27-22(18)32-23)21-26-9-11-31-21)14-4-6-15(7-5-14)20(29)25-8-10-28/h4-7,9,11,13,28H,2-3,8,10,12,24H2,1H3,(H,25,29).
What are the key properties of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
4-[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 4-[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 122624281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).