5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C16H17BrF3N3O6S2 — CID 146054725

About 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054725) has the molecular formula C16H17BrF3N3O6S2 and a molecular weight of 548.36 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054725
• Molecular Formula: C16H17BrF3N3O6S2
• Molecular Weight: 548.36 g/mol
• Exact Mass: 546.97
• IUPAC Name: 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H16BrN3O4S2.C2HF3O2/c1-3-18(4-2)13-10(14(19)20)7-9(8-16-13)17-24(21,22)12-6-5-11(15)23-12;3-2(4,5)1(6)7/h5-8,17H,3-4H2,1-2H3,(H,19,20);(H,6,7)
• InChIKey: UQFNFNJQWLCSHE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054725) is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UQFNFNJQWLCSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4S2.C2HF3O2/c1-3-18(4-2)13-10(14(19)20)7-9(8-16-13)17-24(21,22)12-6-5-11(15)23-12;3-2(4,5)1(6)7/h5-8,17H,3-4H2,1-2H3,(H,19,20);(H,6,7).

What are the key properties of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 548.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).