7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine

C18H14N2S — CID 154588038

IUPAC7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc3c(c2)sc2nccc(C)c23)c1[2H]
InChIInChI=1S/C18H14N2S/c1-11-3-6-15(20-10-11)13-4-5-14-16(9-13)21-18-17(14)12(2)7-8-19-18/h3-10H,1-2H3/i1D3,3D,6D
InChIKeyVPLQZKPZFWNRIM-QHDJODCZSA-N
MW295.42 g/mol
LogP5.13
Rot. Bonds2

About 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine

7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 154588038) has the molecular formula C18H14N2S and a molecular weight of 295.42 g/mol. Its IUPAC name is 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID154588038
Molecular FormulaC18H14N2S
Molecular Weight295.42 g/mol
Exact Mass295.12
IUPAC Name7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc3c(c2)sc2nccc(C)c23)c1[2H]
InChIInChI=1S/C18H14N2S/c1-11-3-6-15(20-10-11)13-4-5-14-16(9-13)21-18-17(14)12(2)7-8-19-18/h3-10H,1-2H3/i1D3,3D,6D
InChIKeyVPLQZKPZFWNRIM-QHDJODCZSA-N
XLogP5.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

4-phenyl-2-[7-phenyl-9-(trideuteriomethyl)dibenzothiophen-3-yl]pyridine
CID 166573317
4-(9-methyldibenzothiophen-3-yl)pyrimidine
CID 146397241
4-methyl-2-(7-phenyldibenzothiophen-3-yl)pyridine
CID 166575205
2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine
CID 162032399
5-methyl-2-[4-(trideuteriomethyl)phenyl]pyridine
CID 157240275
4-(9-methyldibenzothiophen-3-yl)pyridine
CID 146397284
trimethyl-[4-methyl-6-[4-(trideuteriomethyl)phenyl]-3-pyridinyl]silane
CID 157244482
22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803253
4-(4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]phenyl]pyridine
CID 159742768
2-(3,5-dimethylphenyl)-5-(trideuteriomethyl)pyridine
CID 164805039
4-tert-butyl-2-[4-(trideuteriomethyl)phenyl]pyridine
CID 164797295
4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine
CID 169038578

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine (CID 154588038) is 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine is [2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc3c(c2)sc2nccc(C)c23)c1[2H].
What is the InChIKey of 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is VPLQZKPZFWNRIM-QHDJODCZSA-N. The full InChI is InChI=1S/C18H14N2S/c1-11-3-6-15(20-10-11)13-4-5-14-16(9-13)21-18-17(14)12(2)7-8-19-18/h3-10H,1-2H3/i1D3,3D,6D.
What are the key properties of 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine?
7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 295.42 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 154588038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).