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

C22H22N2S — CID 155611056

IUPAC8-[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
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12
InChIInChI=1S/C22H22N2S/c1-13-6-8-16(18-12-15(10-11-23-18)22(3,4)5)20-19(13)17-9-7-14(2)24-21(17)25-20/h6-12H,1-5H3/i1D3,2D3,3D3,4D3,5D3
InChIKeyKUFMHUAAXRQRTM-OEBKJCDYSA-N
MW361.59 g/mol
LogP6.43
Rot. Bonds3

About 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

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 (PubChem CID 155611056) has the molecular formula C22H22N2S and a molecular weight of 361.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID155611056
Molecular FormulaC22H22N2S
Molecular Weight361.59 g/mol
Exact Mass361.24
IUPAC Name8-[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
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12
InChIInChI=1S/C22H22N2S/c1-13-6-8-16(18-12-15(10-11-23-18)22(3,4)5)20-19(13)17-9-7-14(2)24-21(17)25-20/h6-12H,1-5H3/i1D3,2D3,3D3,4D3,5D3
InChIKeyKUFMHUAAXRQRTM-OEBKJCDYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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]benzofuro[2,3-b]pyridine
CID 155610719
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-5-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 163563877
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
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
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
8-pyridin-2-yl-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 122419767
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
2-(2-deuteriopropan-2-yl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;tetrakis(iridium)
CID 160683071
7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 170521010
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
2-[2,6-bis(trideuteriomethyl)-3-pyridinyl]-4,5-bis(trideuteriomethyl)pyridine
CID 169300642
4-tert-butyl-2-(4-chloro-2-fluorophenyl)pyridine
CID 157299059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12.
What is the InChIKey of 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?
The InChIKey is KUFMHUAAXRQRTM-OEBKJCDYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-13-6-8-16(18-12-15(10-11-23-18)22(3,4)5)20-19(13)17-9-7-14(2)24-21(17)25-20/h6-12H,1-5H3/i1D3,2D3,3D3,4D3,5D3.
What are the key properties of 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?
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 has a molecular weight of 361.59 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 155611056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).