2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C19H20ClN5OS3 — CID 118059059

IUPAC2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCc1ncc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCCCl)c(N)c23)n1C
InChIInChI=1S/C19H20ClN5OS3/c1-11-23-10-14(25(11)2)12-9-13(17-22-6-7-27-17)24-18-15(12)16(21)19(28-18)29(26)8-4-3-5-20/h6-7,9-10H,3-5,8,21H2,1-2H3
InChIKeyBOURQOHZCWCSEH-UHFFFAOYSA-N
MW466.06 g/mol
LogP4.84
Rot. Bonds7

About 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059059) has the molecular formula C19H20ClN5OS3 and a molecular weight of 466.06 g/mol. Its IUPAC name is 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059059
Molecular FormulaC19H20ClN5OS3
Molecular Weight466.06 g/mol
Exact Mass465.05
IUPAC Name2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCc1ncc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCCCl)c(N)c23)n1C
InChIInChI=1S/C19H20ClN5OS3/c1-11-23-10-14(25(11)2)12-9-13(17-22-6-7-27-17)24-18-15(12)16(21)19(28-18)29(26)8-4-3-5-20/h6-7,9-10H,3-5,8,21H2,1-2H3
InChIKeyBOURQOHZCWCSEH-UHFFFAOYSA-N
XLogP4.84
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine 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 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059059) is 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is Cc1ncc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCCCl)c(N)c23)n1C.
What is the InChIKey of 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is BOURQOHZCWCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS3/c1-11-23-10-14(25(11)2)12-9-13(17-22-6-7-27-17)24-18-15(12)16(21)19(28-18)29(26)8-4-3-5-20/h6-7,9-10H,3-5,8,21H2,1-2H3.
What are the key properties of 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 466.06 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutylsulfinyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).