1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea

C26H25F3N4O5S2 — CID 59312046

About 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 59312046) has the molecular formula C26H25F3N4O5S2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea
• PubChem CID: 59312046
• Molecular Formula: C26H25F3N4O5S2
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.12
• IUPAC Name: 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea
• SMILES: CCNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1S2(=O)=O
• InChI: InChI=1S/C26H25F3N4O5S2/c1-3-30-24(36)32-22-20(15-5-7-19(26(27,28)29)31-21(15)39-22)23(35)33-10-8-25(9-11-33)13-17(34)16-12-14(2)4-6-18(16)40(25,37)38/h4-7,12H,3,8-11,13H2,1-2H3,(H2,30,32,36)
• InChIKey: INTBZFHAJXKVFS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea (CID 59312046) is 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1S2(=O)=O.

What is the InChIKey of 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?

The InChIKey is INTBZFHAJXKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5S2/c1-3-30-24(36)32-22-20(15-5-7-19(26(27,28)29)31-21(15)39-22)23(35)33-10-8-25(9-11-33)13-17(34)16-12-14(2)4-6-18(16)40(25,37)38/h4-7,12H,3,8-11,13H2,1-2H3,(H2,30,32,36).

What are the key properties of 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?

1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 594.64 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 59312046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).