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

C₁₆H₁₄BrClN₄OS — CID 155059858

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

3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile (PubChem CID 155059858) has the molecular formula C₁₆H₁₄BrClN₄OS and a molecular weight of 425.74 g/mol. Its IUPAC name is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile.

Molecular Properties

• Compound Name: 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
• PubChem CID: 155059858
• Molecular Formula: C₁₆H₁₄BrClN₄OS
• Molecular Weight: 425.74 g/mol
• Exact Mass: 423.98
• IUPAC Name: 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile
• SMILES: N#CCC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C16H14BrClN4OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3,6,8,20H2,(H,21,22)
• InChIKey: YVJKFRLWBNTWLR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 87.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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]butanenitrile?

The IUPAC name of 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile (CID 155059858) is 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile.

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

The canonical SMILES for 3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile is N#CCC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Br.

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

The InChIKey is YVJKFRLWBNTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN4OS/c17-14-12(6-9(20)3-4-19)24-16-11(7-13(18)22-15(14)16)21-8-10-2-1-5-23-10/h1-2,5,7,9H,3,6,8,20H2,(H,21,22).

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

3-amino-4-[3-bromo-5-chloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]butanenitrile has a molecular weight of 425.74 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 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]butanenitrile is sourced from PubChem (CID 155059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155059858 — identifiers, structure, computed properties (public domain)

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