tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate

C28H28F3N3O4S2 — CID 59312064

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

tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59312064) has the molecular formula C28H28F3N3O4S2 and a molecular weight of 591.68 g/mol. Its IUPAC name is tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
• PubChem CID: 59312064
• Molecular Formula: C28H28F3N3O4S2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.15
• IUPAC Name: tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
• SMILES: Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)OC(C)(C)C)sc4nc(C(F)(F)F)ccc34)CC1)S2
• InChI: InChI=1S/C28H28F3N3O4S2/c1-15-5-7-19-17(13-15)18(35)14-27(40-19)9-11-34(12-10-27)24(36)21-16-6-8-20(28(29,30)31)32-22(16)39-23(21)33-25(37)38-26(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,33,37)
• InChIKey: UJJBRQWCCYZORI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (CID 59312064) is tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)OC(C)(C)C)sc4nc(C(F)(F)F)ccc34)CC1)S2.

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

The InChIKey is UJJBRQWCCYZORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4S2/c1-15-5-7-19-17(13-15)18(35)14-27(40-19)9-11-34(12-10-27)24(36)21-16-6-8-20(28(29,30)31)32-22(16)39-23(21)33-25(37)38-26(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,33,37).

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

tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 591.68 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).