2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

C₂₀H₂₁BrClF₃N₄O₂S₂ — CID 175971917

About 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175971917) has the molecular formula C₂₀H₂₁BrClF₃N₄O₂S₂ and a molecular weight of 585.90 g/mol. Its IUPAC name is 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 175971917
• Molecular Formula: C₂₀H₂₁BrClF₃N₄O₂S₂
• Molecular Weight: 585.90 g/mol
• Exact Mass: 583.99
• IUPAC Name: 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CCNCC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20BrClN4S2.C2HF3O2/c19-15-16-18(26-17(15)11-3-5-22-6-4-12(11)21)13(8-14(20)24-16)23-9-10-2-1-7-25-10;3-2(4,5)1(6)7/h1-2,7-8,11-12,22H,3-6,9,21H2,(H,23,24);(H,6,7)/t11-,12-;/m0./s1
• InChIKey: CBNMETZRHYVUIN-FXMYHANSSA-N
• XLogP: 5.81
• TPSA: 100.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
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 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175971917) is 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is N[C@H]1CCNCC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F.

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

The InChIKey is CBNMETZRHYVUIN-FXMYHANSSA-N. The full InChI is InChI=1S/C18H20BrClN4S2.C2HF3O2/c19-15-16-18(26-17(15)11-3-5-22-6-4-12(11)21)13(8-14(20)24-16)23-9-10-2-1-7-25-10;3-2(4,5)1(6)7/h1-2,7-8,11-12,22H,3-6,9,21H2,(H,23,24);(H,6,7)/t11-,12-;/m0./s1.

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

2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 585.90 g/mol, XLogP of 5.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175971917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175971917 — identifiers, structure, computed properties (public domain)

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