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

C28H25F3N4O4S2 — CID 59312083

IUPACtert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1S2
InChIInChI=1S/C28H25F3N4O4S2/c1-26(2,3)39-25(38)34-23-21(16-5-7-20(28(29,30)31)33-22(16)40-23)24(37)35-10-8-27(9-11-35)13-18(36)17-12-15(14-32)4-6-19(17)41-27/h4-7,12H,8-11,13H2,1-3H3,(H,34,38)
InChIKeyRKXVBMJZNREJFU-UHFFFAOYSA-N
MW602.66 g/mol
LogP6.89
Rot. Bonds2

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

tert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59312083) has the molecular formula C28H25F3N4O4S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is tert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
PubChem CID59312083
Molecular FormulaC28H25F3N4O4S2
Molecular Weight602.66 g/mol
Exact Mass602.13
IUPAC Nametert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1S2
InChIInChI=1S/C28H25F3N4O4S2/c1-26(2,3)39-25(38)34-23-21(16-5-7-20(28(29,30)31)33-22(16)40-23)24(37)35-10-8-27(9-11-35)13-18(36)17-12-15(14-32)4-6-19(17)41-27/h4-7,12H,8-11,13H2,1-3H3,(H,34,38)
InChIKeyRKXVBMJZNREJFU-UHFFFAOYSA-N
XLogP6.89
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-cyano-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-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (CID 59312083) is tert-butyl N-[3-(6-cyano-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-cyano-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-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1S2.
What is the InChIKey of tert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate?
The InChIKey is RKXVBMJZNREJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S2/c1-26(2,3)39-25(38)34-23-21(16-5-7-20(28(29,30)31)33-22(16)40-23)24(37)35-10-8-27(9-11-35)13-18(36)17-12-15(14-32)4-6-19(17)41-27/h4-7,12H,8-11,13H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate?
tert-butyl N-[3-(6-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 602.66 g/mol, XLogP of 6.89, 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-cyano-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59312083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).