3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H15BrF3N3O4S — CID 19450332

About 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19450332) has the molecular formula C22H15BrF3N3O4S and a molecular weight of 554.34 g/mol. Its IUPAC name is 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19450332
• Molecular Formula: C22H15BrF3N3O4S
• Molecular Weight: 554.34 g/mol
• Exact Mass: 552.99
• IUPAC Name: 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccc(COc4ccccc4Br)o3)c12
• InChI: InChI=1S/C22H15BrF3N3O4S/c1-10-8-15(22(24,25)26)28-21-16(10)17(18(34-21)19(27)30)29-20(31)14-7-6-11(33-14)9-32-13-5-3-2-4-12(13)23/h2-8H,9H2,1H3,(H2,27,30)(H,29,31)
• InChIKey: QHWSJNZTICETHX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.34
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19450332) is 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccc(COc4ccccc4Br)o3)c12.

What is the InChIKey of 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is QHWSJNZTICETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O4S/c1-10-8-15(22(24,25)26)28-21-16(10)17(18(34-21)19(27)30)29-20(31)14-7-6-11(33-14)9-32-13-5-3-2-4-12(13)23/h2-8H,9H2,1H3,(H2,27,30)(H,29,31).

What are the key properties of 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 554.34 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19450332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).