8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

C20H18N2S — CID 155612410

IUPAC8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C([2H])(C)C)ccn3)cccc12
InChIInChI=1S/C20H18N2S/c1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17/h4-12H,1-3H3/i3D3,12D
InChIKeyWGLBFGZMCOPIJR-ZRJNVTFKSA-N
MW322.47 g/mol
LogP5.94
Rot. Bonds3

About 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 155612410) has the molecular formula C20H18N2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID155612410
Molecular FormulaC20H18N2S
Molecular Weight322.47 g/mol
Exact Mass322.14
IUPAC Name8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C([2H])(C)C)ccn3)cccc12
InChIInChI=1S/C20H18N2S/c1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17/h4-12H,1-3H3/i3D3,12D
InChIKeyWGLBFGZMCOPIJR-ZRJNVTFKSA-N
XLogP5.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
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-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
CID 165170846
4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170987
4-(2-deuteriopropan-2-yl)-2-(8-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 165170605
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502
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
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 155612410) is 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C([2H])(C)C)ccn3)cccc12.
What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is WGLBFGZMCOPIJR-ZRJNVTFKSA-N. The full InChI is InChI=1S/C20H18N2S/c1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17/h4-12H,1-3H3/i3D3,12D.
What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 322.47 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 155612410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).