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

C28H28F3N3O6S2 — CID 59311883

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

tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59311883) has the molecular formula C28H28F3N3O6S2 and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[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-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
• PubChem CID: 59311883
• Molecular Formula: C28H28F3N3O6S2
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.14
• IUPAC Name: tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[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(=O)=O
• InChI: InChI=1S/C28H28F3N3O6S2/c1-15-5-7-19-17(13-15)18(35)14-27(42(19,38)39)9-11-34(12-10-27)24(36)21-16-6-8-20(28(29,30)31)32-22(16)41-23(21)33-25(37)40-26(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,33,37)
• InChIKey: UNHZXKZTGARWQN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[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-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (CID 59311883) is tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[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-1,1,4-trioxospiro[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-1,1,4-trioxospiro[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(=O)=O.

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

The InChIKey is UNHZXKZTGARWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6S2/c1-15-5-7-19-17(13-15)18(35)14-27(42(19,38)39)9-11-34(12-10-27)24(36)21-16-6-8-20(28(29,30)31)32-22(16)41-23(21)33-25(37)40-26(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-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate?

tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 623.68 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59311883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).