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

C25H29N5O2S3 — CID 118059056

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCN(C)C)c3)c2c1N
InChIInChI=1S/C25H29N5O2S3/c1-4-5-13-35(32)25-21(26)20-18(15-19(29-24(20)34-25)23-28-10-12-33-23)16-7-6-8-17(14-16)22(31)27-9-11-30(2)3/h6-8,10,12,14-15H,4-5,9,11,13,26H2,1-3H3,(H,27,31)
InChIKeyUZVWIGQTMZDLPT-UHFFFAOYSA-N
MW527.74 g/mol
LogP4.87
Rot. Bonds10

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

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 118059056) has the molecular formula C25H29N5O2S3 and a molecular weight of 527.74 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-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID118059056
Molecular FormulaC25H29N5O2S3
Molecular Weight527.74 g/mol
Exact Mass527.15
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCN(C)C)c3)c2c1N
InChIInChI=1S/C25H29N5O2S3/c1-4-5-13-35(32)25-21(26)20-18(15-19(29-24(20)34-25)23-28-10-12-33-23)16-7-6-8-17(14-16)22(31)27-9-11-30(2)3/h6-8,10,12,14-15H,4-5,9,11,13,26H2,1-3H3,(H,27,31)
InChIKeyUZVWIGQTMZDLPT-UHFFFAOYSA-N
XLogP4.87
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.74
LogP ≤ 54.87
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]benzamide (CID 118059056) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]benzamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCN(C)C)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-(dimethylamino)ethyl]benzamide?
The InChIKey is UZVWIGQTMZDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S3/c1-4-5-13-35(32)25-21(26)20-18(15-19(29-24(20)34-25)23-28-10-12-33-23)16-7-6-8-17(14-16)22(31)27-9-11-30(2)3/h6-8,10,12,14-15H,4-5,9,11,13,26H2,1-3H3,(H,27,31).
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-(dimethylamino)ethyl]benzamide?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 527.74 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 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-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 118059056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).