3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride

C16H18BrCl2N3O2S — CID 155059883

About 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride

3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride (PubChem CID 155059883) has the molecular formula C16H18BrCl2N3O2S and a molecular weight of 467.22 g/mol. Its IUPAC name is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride
• PubChem CID: 155059883
• Molecular Formula: C16H18BrCl2N3O2S
• Molecular Weight: 467.22 g/mol
• Exact Mass: 464.97
• IUPAC Name: 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride
• SMILES: CC(O)C(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.Cl
• InChI: InChI=1S/C16H17BrClN3O2S.ClH/c1-8(22)10(19)5-12-14(17)15-16(24-12)11(6-13(18)21-15)20-7-9-3-2-4-23-9;/h2-4,6,8,10,22H,5,7,19H2,1H3,(H,20,21);1H
• InChIKey: OCBDGUVGXBWNLR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.22
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride?

The IUPAC name of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride (CID 155059883) is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride.

What is the SMILES notation for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride?

The canonical SMILES for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride is CC(O)C(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.Cl.

What is the InChIKey of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride?

The InChIKey is OCBDGUVGXBWNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2S.ClH/c1-8(22)10(19)5-12-14(17)15-16(24-12)11(6-13(18)21-15)20-7-9-3-2-4-23-9;/h2-4,6,8,10,22H,5,7,19H2,1H3,(H,20,21);1H.

What are the key properties of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride?

3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride has a molecular weight of 467.22 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butan-2-ol;hydrochloride is sourced from PubChem (CID 155059883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).