8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine

C26H30N2S — CID 155611425

IUPAC8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])C([2H])([2H])C(c1ccnc(-c2cccc3c2sc2nc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc23)c1)(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C26H30N2S/c1-7-26(6,8-2)17-14-15-27-21(16-17)20-11-9-10-18-19-12-13-22(25(3,4)5)28-24(19)29-23(18)20/h9-16H,7-8H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2
InChIKeyVGDKPAUJXOFHLK-FTBMRMROSA-N
MW424.74 g/mol
LogP7.89
Rot. Bonds7

About 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine

8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 155611425) has the molecular formula C26H30N2S and a molecular weight of 424.74 g/mol. Its IUPAC name is 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID155611425
Molecular FormulaC26H30N2S
Molecular Weight424.74 g/mol
Exact Mass424.35
IUPAC Name8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])C([2H])([2H])C(c1ccnc(-c2cccc3c2sc2nc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc23)c1)(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C26H30N2S/c1-7-26(6,8-2)17-14-15-27-21(16-17)20-11-9-10-18-19-12-13-22(25(3,4)5)28-24(19)29-23(18)20/h9-16H,7-8H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2
InChIKeyVGDKPAUJXOFHLK-FTBMRMROSA-N
XLogP7.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
2-tert-butyl-8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155611964
8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155611056
8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611270
4-tert-butyl-2-(6-phenyldibenzothiophen-3-yl)pyridine
CID 166574277
8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
CID 164712711
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(2-deuteriopropan-2-yl)-2-(3-fluoronaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165171153
4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine
CID 166574090
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166573593

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine (CID 155611425) is 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])([2H])C(c1ccnc(-c2cccc3c2sc2nc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc23)c1)(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is VGDKPAUJXOFHLK-FTBMRMROSA-N. The full InChI is InChI=1S/C26H30N2S/c1-7-26(6,8-2)17-14-15-27-21(16-17)20-11-9-10-18-19-12-13-22(25(3,4)5)28-24(19)29-23(18)20/h9-16H,7-8H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D2,8D2.
What are the key properties of 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine?
8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 424.74 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 155611425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).