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

C19H20ClN5S3 — CID 142367156

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

2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 142367156) has the molecular formula C19H20ClN5S3 and a molecular weight of 450.06 g/mol. Its IUPAC name is 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 142367156
• Molecular Formula: C19H20ClN5S3
• Molecular Weight: 450.06 g/mol
• Exact Mass: 449.06
• IUPAC Name: 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: Cc1ncc(-c2cc(-c3nccs3)nc3sc(SCCCCCl)c(N)c23)n1C
• InChI: InChI=1S/C19H20ClN5S3/c1-11-23-10-14(25(11)2)12-9-13(17-22-6-8-26-17)24-18-15(12)16(21)19(28-18)27-7-4-3-5-20/h6,8-10H,3-5,7,21H2,1-2H3
• InChIKey: WDWNEQDJYZDDMR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutylsulfanyl)-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-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 142367156) is 2-(4-chlorobutylsulfanyl)-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-chlorobutylsulfanyl)-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-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is Cc1ncc(-c2cc(-c3nccs3)nc3sc(SCCCCCl)c(N)c23)n1C.

What is the InChIKey of 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is WDWNEQDJYZDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5S3/c1-11-23-10-14(25(11)2)12-9-13(17-22-6-8-26-17)24-18-15(12)16(21)19(28-18)27-7-4-3-5-20/h6,8-10H,3-5,7,21H2,1-2H3.

What are the key properties of 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 450.06 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 142367156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).