2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol

C23H25N3OS3 — CID 145170887

About 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (PubChem CID 145170887) has the molecular formula C23H25N3OS3 and a molecular weight of 455.67 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
• PubChem CID: 145170887
• Molecular Formula: C23H25N3OS3
• Molecular Weight: 455.67 g/mol
• Exact Mass: 455.12
• IUPAC Name: 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N
• InChI: InChI=1S/C23H25N3OS3/c1-4-5-11-29-22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-12-28-20/h6-10,12-13,27H,4-5,11,24H2,1-3H3
• InChIKey: WWSSKPRQMKXPCZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 72.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.67
LogP ≤ 5	6.79
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 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (CID 145170887) is 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol.

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

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

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

The InChIKey is WWSSKPRQMKXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS3/c1-4-5-11-29-22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-12-28-20/h6-10,12-13,27H,4-5,11,24H2,1-3H3.

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

2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol has a molecular weight of 455.67 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol is sourced from PubChem (CID 145170887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).