1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea

C26H27F3N4O5S2 — CID 68665169

About 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea

1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea (PubChem CID 68665169) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• PubChem CID: 68665169
• Molecular Formula: C26H27F3N4O5S2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.14
• IUPAC Name: 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1S2(O)O
• InChI: InChI=1S/C26H27F3N4O5S2/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/h4-7,12,37-38H,3,8-11,13H2,1-2H3,(H2,30,32,36)
• InChIKey: IZZKQZGBTKOLJI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea (CID 68665169) is 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

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

The canonical SMILES for 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea 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-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The InChIKey is IZZKQZGBTKOLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/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/h4-7,12,37-38H,3,8-11,13H2,1-2H3,(H2,30,32,36).

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

1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 596.65 g/mol, XLogP of 6.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 68665169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).