7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

C17H19NS — CID 170521010

IUPAC7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1cc(C(C)(C)C)c(C)cc12
InChIInChI=1S/C17H19NS/c1-10-8-13-12-7-6-11(2)18-16(12)19-15(13)9-14(10)17(3,4)5/h6-9H,1-5H3/i2D3
InChIKeyVGUKBGPWSVXVJS-BMSJAHLVSA-N
MW272.43 g/mol
LogP5.36
Rot. Bonds1

About 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 170521010) has the molecular formula C17H19NS and a molecular weight of 272.43 g/mol. Its IUPAC name is 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID170521010
Molecular FormulaC17H19NS
Molecular Weight272.43 g/mol
Exact Mass272.14
IUPAC Name7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1cc(C(C)(C)C)c(C)cc12
InChIInChI=1S/C17H19NS/c1-10-8-13-12-7-6-11(2)18-16(12)19-15(13)9-14(10)17(3,4)5/h6-9H,1-5H3/i2D3
InChIKeyVGUKBGPWSVXVJS-BMSJAHLVSA-N
XLogP5.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline
CID 165073723
11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 13402053
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
CID 159852514
6-tert-butyl-7-methyl-[1]benzofuro[2,3-b]pyridine;7-tert-butyl-6-methyl-[1]benzofuro[2,3-b]pyridine;8-tert-butyl-7-methyl-[1]benzofuro[2,3-b]pyridine;7-tert-butyl-6-methyl-[1]benzothiolo[2,3-b]pyridine;8-tert-butyl-7-methyl-[1]benzothiolo[2,3-b]pyridine;3-tert-butyl-4-methyldibenzofuran
CID 160530864
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
3,6-dimethylthieno[2,3-b]pyridin-2-amine
CID 143739772
9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 165168182
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756470
3-tert-butyl-2,5,7-trimethyl-1,8-naphthyridine
CID 58759587

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 170521010) is 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)sc1cc(C(C)(C)C)c(C)cc12.
What is the InChIKey of 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is VGUKBGPWSVXVJS-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H19NS/c1-10-8-13-12-7-6-11(2)18-16(12)19-15(13)9-14(10)17(3,4)5/h6-9H,1-5H3/i2D3.
What are the key properties of 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 272.43 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 170521010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).