2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C18H23F3N4O6S2 — CID 146054576

About 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054576) has the molecular formula C18H23F3N4O6S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054576
• Molecular Formula: C18H23F3N4O6S2
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.10
• IUPAC Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N4O4S2.C2HF3O2/c1-4-20(8-7-19(2)3)15-13(16(21)22)10-12(11-17-15)18-26(23,24)14-6-5-9-25-14;3-2(4,5)1(6)7/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,21,22);(H,6,7)
• InChIKey: HWIJFSMSMOOQIF-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054576) is 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HWIJFSMSMOOQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2.C2HF3O2/c1-4-20(8-7-19(2)3)15-13(16(21)22)10-12(11-17-15)18-26(23,24)14-6-5-9-25-14;3-2(4,5)1(6)7/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,21,22);(H,6,7).

What are the key properties of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 512.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).