2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride

C16H17BrCl2FN3S2 — CID 162391081

About 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride

2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride (PubChem CID 162391081) has the molecular formula C16H17BrCl2FN3S2 and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
• PubChem CID: 162391081
• Molecular Formula: C16H17BrCl2FN3S2
• Molecular Weight: 485.28 g/mol
• Exact Mass: 482.94
• IUPAC Name: 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
• SMILES: Cl.N[C@@H](CCF)Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C16H16BrClFN3S2.ClH/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,3-4,6,8,20H2,(H,21,22);1H/t9-;/m0./s1
• InChIKey: VVEOFUKNGAACLL-FVGYRXGTSA-N
• XLogP: 6.04
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.28
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The IUPAC name of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride (CID 162391081) is 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride.

What is the SMILES notation for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The canonical SMILES for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride is Cl.N[C@@H](CCF)Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.

What is the InChIKey of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The InChIKey is VVEOFUKNGAACLL-FVGYRXGTSA-N. The full InChI is InChI=1S/C16H16BrClFN3S2.ClH/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,3-4,6,8,20H2,(H,21,22);1H/t9-;/m0./s1.

What are the key properties of 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride has a molecular weight of 485.28 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 162391081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).