4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide

C21H20N4O2S3 — CID 118059076

IUPAC4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)NC)cc3)c2c1N
InChIInChI=1S/C21H20N4O2S3/c1-3-10-30(27)21-17(22)16-14(12-4-6-13(7-5-12)18(26)23-2)11-15(25-20(16)29-21)19-24-8-9-28-19/h4-9,11H,3,10,22H2,1-2H3,(H,23,26)
InChIKeyZNGJQNRYCHKFFT-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.55
Rot. Bonds6

About 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide

4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide (PubChem CID 118059076) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide
PubChem CID118059076
Molecular FormulaC21H20N4O2S3
Molecular Weight456.62 g/mol
Exact Mass456.07
IUPAC Name4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)NC)cc3)c2c1N
InChIInChI=1S/C21H20N4O2S3/c1-3-10-30(27)21-17(22)16-14(12-4-6-13(7-5-12)18(26)23-2)11-15(25-20(16)29-21)19-24-8-9-28-19/h4-9,11H,3,10,22H2,1-2H3,(H,23,26)
InChIKeyZNGJQNRYCHKFFT-UHFFFAOYSA-N
XLogP4.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide (CID 118059076) is 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide is CCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)NC)cc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide?
The InChIKey is ZNGJQNRYCHKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-3-10-30(27)21-17(22)16-14(12-4-6-13(7-5-12)18(26)23-2)11-15(25-20(16)29-21)19-24-8-9-28-19/h4-9,11H,3,10,22H2,1-2H3,(H,23,26).
What are the key properties of 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide?
4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide has a molecular weight of 456.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 118059076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).