(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride

C15H15BrCl3N3OS2 — CID 162391090

About (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride

(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride (PubChem CID 162391090) has the molecular formula C15H15BrCl3N3OS2 and a molecular weight of 503.70 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
• PubChem CID: 162391090
• Molecular Formula: C15H15BrCl3N3OS2
• Molecular Weight: 503.70 g/mol
• Exact Mass: 500.89
• IUPAC Name: (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
• SMILES: C[C@H](N)C(=O)c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.Cl.Cl
• InChI: InChI=1S/C15H13BrClN3OS2.2ClH/c1-7(18)13(21)15-11(16)12-14(23-15)9(5-10(17)20-12)19-6-8-3-2-4-22-8;;/h2-5,7H,6,18H2,1H3,(H,19,20);2*1H/t7-;;/m0../s1
• InChIKey: RROBLFHAKOLADR-KLXURFKVSA-N
• XLogP: 5.76
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	5.76
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 (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride?

The IUPAC name of (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride (CID 162391090) is (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride?

The canonical SMILES for (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride is C[C@H](N)C(=O)c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.Cl.Cl.

What is the InChIKey of (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride?

The InChIKey is RROBLFHAKOLADR-KLXURFKVSA-N. The full InChI is InChI=1S/C15H13BrClN3OS2.2ClH/c1-7(18)13(21)15-11(16)12-14(23-15)9(5-10(17)20-12)19-6-8-3-2-4-22-8;;/h2-5,7H,6,18H2,1H3,(H,19,20);2*1H/t7-;;/m0../s1.

What are the key properties of (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride?

(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride has a molecular weight of 503.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 162391090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).