3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol

C15H13BrClF3N4OS2 — CID 155060079

About 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol

3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol (PubChem CID 155060079) has the molecular formula C15H13BrClF3N4OS2 and a molecular weight of 501.78 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol
• PubChem CID: 155060079
• Molecular Formula: C15H13BrClF3N4OS2
• Molecular Weight: 501.78 g/mol
• Exact Mass: 499.94
• IUPAC Name: 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol
• SMILES: OCC(Cc1sc2c(NCc3nccs3)cc(Cl)nc2c1Br)NC(F)(F)F
• InChI: InChI=1S/C15H13BrClF3N4OS2/c16-12-9(3-7(6-25)24-15(18,19)20)27-14-8(4-10(17)23-13(12)14)22-5-11-21-1-2-26-11/h1-2,4,7,24-25H,3,5-6H2,(H,22,23)
• InChIKey: YDDSNLSSQARXIG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 70.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol?

The IUPAC name of 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol (CID 155060079) is 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol.

What is the SMILES notation for 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol?

The canonical SMILES for 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol is OCC(Cc1sc2c(NCc3nccs3)cc(Cl)nc2c1Br)NC(F)(F)F.

What is the InChIKey of 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol?

The InChIKey is YDDSNLSSQARXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3N4OS2/c16-12-9(3-7(6-25)24-15(18,19)20)27-14-8(4-10(17)23-13(12)14)22-5-11-21-1-2-26-11/h1-2,4,7,24-25H,3,5-6H2,(H,22,23).

What are the key properties of 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol?

3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol has a molecular weight of 501.78 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-chloro-7-(1,3-thiazol-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-2-(trifluoromethylamino)propan-1-ol is sourced from PubChem (CID 155060079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).