[(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate

C20H18BrClF3N3O2S2 — CID 176900251

About [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate

[(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 176900251) has the molecular formula C20H18BrClF3N3O2S2 and a molecular weight of 568.87 g/mol. Its IUPAC name is [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 176900251
• Molecular Formula: C20H18BrClF3N3O2S2
• Molecular Weight: 568.87 g/mol
• Exact Mass: 566.97
• IUPAC Name: [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: N[C@@H]1[C@@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)CCC[C@H]1OC(=O)C(F)(F)F
• InChI: InChI=1S/C20H18BrClF3N3O2S2/c21-14-16-18(11(7-13(22)28-16)27-8-9-3-2-6-31-9)32-17(14)10-4-1-5-12(15(10)26)30-19(29)20(23,24)25/h2-3,6-7,10,12,15H,1,4-5,8,26H2,(H,27,28)/t10-,12+,15+/m0/s1
• InChIKey: IDBPGPILHICUCD-JVLSTEMRSA-N
• XLogP: 6.45
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 176900251) is [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate is N[C@@H]1[C@@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)CCC[C@H]1OC(=O)C(F)(F)F.

What is the InChIKey of [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is IDBPGPILHICUCD-JVLSTEMRSA-N. The full InChI is InChI=1S/C20H18BrClF3N3O2S2/c21-14-16-18(11(7-13(22)28-16)27-8-9-3-2-6-31-9)32-17(14)10-4-1-5-12(15(10)26)30-19(29)20(23,24)25/h2-3,6-7,10,12,15H,1,4-5,8,26H2,(H,27,28)/t10-,12+,15+/m0/s1.

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

[(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 568.87 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S)-2-amino-3-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 176900251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).