4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid

C21H19N3O2S3 — CID 142485752

About 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid

4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 142485752) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
• PubChem CID: 142485752
• Molecular Formula: C21H19N3O2S3
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.06
• IUPAC Name: 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O)cc3)c2c1N
• InChI: InChI=1S/C21H19N3O2S3/c1-2-3-9-28-21-17(22)16-14(12-4-6-13(7-5-12)20(25)26)11-15(24-19(16)29-21)18-23-8-10-27-18/h4-8,10-11H,2-3,9,22H2,1H3,(H,25,26)
• InChIKey: IKVZYSFUQVEZGZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?

The IUPAC name of 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (CID 142485752) is 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.

What is the SMILES notation for 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?

The canonical SMILES for 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O)cc3)c2c1N.

What is the InChIKey of 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?

The InChIKey is IKVZYSFUQVEZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-2-3-9-28-21-17(22)16-14(12-4-6-13(7-5-12)20(25)26)11-15(24-19(16)29-21)18-23-8-10-27-18/h4-8,10-11H,2-3,9,22H2,1H3,(H,25,26).

What are the key properties of 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?

4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 441.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 142485752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).