4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid

C23H23ClF3N3O4S2 — CID 175971894

About 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid

4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 175971894) has the molecular formula C23H23ClF3N3O4S2 and a molecular weight of 562.04 g/mol. Its IUPAC name is 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 175971894
• Molecular Formula: C23H23ClF3N3O4S2
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.08
• IUPAC Name: 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CCCO[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1C#CCCO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClN3O2S2.C2HF3O2/c22-17-11-16(24-12-13-5-4-10-28-13)21-18(25-17)14(6-1-2-8-26)20(29-21)19-15(23)7-3-9-27-19;3-2(4,5)1(6)7/h4-5,10-11,15,19,26H,2-3,7-9,12,23H2,(H,24,25);(H,6,7)/t15-,19-;/m0./s1
• InChIKey: WSVCDKIOCFEWLW-GIDGLZBFSA-N
• XLogP: 5.17
• TPSA: 117.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid (CID 175971894) is 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid is N[C@H]1CCCO[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1C#CCCO.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is WSVCDKIOCFEWLW-GIDGLZBFSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2.C2HF3O2/c22-17-11-16(24-12-13-5-4-10-28-13)21-18(25-17)14(6-1-2-8-26)20(29-21)19-15(23)7-3-9-27-19;3-2(4,5)1(6)7/h4-5,10-11,15,19,26H,2-3,7-9,12,23H2,(H,24,25);(H,6,7)/t15-,19-;/m0./s1.

What are the key properties of 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid?

4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 562.04 g/mol, XLogP of 5.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175971894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).