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

C25H20F3N5O3S2 — CID 24993760

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

1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea (PubChem CID 24993760) has the molecular formula C25H20F3N5O3S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea
• PubChem CID: 24993760
• Molecular Formula: C25H20F3N5O3S2
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.10
• IUPAC Name: 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea
• SMILES: CNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1S2
• InChI: InChI=1S/C25H20F3N5O3S2/c1-30-23(36)32-21-19(14-3-5-18(25(26,27)28)31-20(14)37-21)22(35)33-8-6-24(7-9-33)11-16(34)15-10-13(12-29)2-4-17(15)38-24/h2-5,10H,6-9,11H2,1H3,(H2,30,32,36)
• InChIKey: AYTAJUZQWAPGBZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea (CID 24993760) is 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea.

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

The canonical SMILES for 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea is CNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1S2.

What is the InChIKey of 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea?

The InChIKey is AYTAJUZQWAPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3S2/c1-30-23(36)32-21-19(14-3-5-18(25(26,27)28)31-20(14)37-21)22(35)33-8-6-24(7-9-33)11-16(34)15-10-13(12-29)2-4-17(15)38-24/h2-5,10H,6-9,11H2,1H3,(H2,30,32,36).

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

1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea has a molecular weight of 559.60 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea is sourced from PubChem (CID 24993760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).