8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

C21H20N2S — CID 163563877

IUPAC8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C
InChIInChI=1S/C21H20N2S/c1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19/h6-11H,5H2,1-4H3/i2D3,3D3,5D2
InChIKeyWSNPPLZJJYZKNT-NQHCHEQBSA-N
MW340.52 g/mol
LogP6.00
Rot. Bonds4

About 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 163563877) has the molecular formula C21H20N2S and a molecular weight of 340.52 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID163563877
Molecular FormulaC21H20N2S
Molecular Weight340.52 g/mol
Exact Mass340.18
IUPAC Name8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C
InChIInChI=1S/C21H20N2S/c1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19/h6-11H,5H2,1-4H3/i2D3,3D3,5D2
InChIKeyWSNPPLZJJYZKNT-NQHCHEQBSA-N
XLogP6.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
2-(2,6-dimethyl-3-pyridinyl)-4,5-bis(trideuteriomethyl)pyridine
CID 169300686
8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 156668544
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166573430
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene
CID 162777079
8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
CID 156668502
8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
CID 164712711
2-[2,6-bis(trideuteriomethyl)-3-pyridinyl]-4,5-bis(trideuteriomethyl)pyridine
CID 169300642
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
CID 169039149
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 163563877) is 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2sc2nc(C)ccc23)cc1C([2H])([2H])C.
What is the InChIKey of 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is WSNPPLZJJYZKNT-NQHCHEQBSA-N. The full InChI is InChI=1S/C21H20N2S/c1-5-15-10-18(22-11-13(15)3)16-8-6-12(2)19-17-9-7-14(4)23-21(17)24-20(16)19/h6-11H,5H2,1-4H3/i2D3,3D3,5D2.
What are the key properties of 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 340.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 163563877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).