2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine

C23H21NS — CID 162032399

IUPAC2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc(C3CCCC3)c3c2sc2ccccc23)c1[2H]
InChIInChI=1S/C23H21NS/c1-15-10-13-20(24-14-15)18-12-11-17(16-6-2-3-7-16)22-19-8-4-5-9-21(19)25-23(18)22/h4-5,8-14,16H,2-3,6-7H2,1H3/i1D3,10D,13D
InChIKeyXLIVOLCBVFZSSL-BXQIJAEDSA-N
MW348.53 g/mol
LogP7.08
Rot. Bonds3

About 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine

2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine (PubChem CID 162032399) has the molecular formula C23H21NS and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine
PubChem CID162032399
Molecular FormulaC23H21NS
Molecular Weight348.53 g/mol
Exact Mass348.17
IUPAC Name2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc(C3CCCC3)c3c2sc2ccccc23)c1[2H]
InChIInChI=1S/C23H21NS/c1-15-10-13-20(24-14-15)18-12-11-17(16-6-2-3-7-16)22-19-8-4-5-9-21(19)25-23(18)22/h4-5,8-14,16H,2-3,6-7H2,1H3/i1D3,10D,13D
InChIKeyXLIVOLCBVFZSSL-BXQIJAEDSA-N
XLogP7.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

[4-(5-cyclopropyl-2-pyridinyl)dibenzothiophen-1-yl]-trimethylsilane
CID 155608391
[4-(4-cyclohexyl-2-pyridinyl)dibenzothiophen-1-yl]-trimethylsilane
CID 155608457
[6-(5-cyclopentyl-2-pyridinyl)dibenzothiophen-1-yl]-trimethylsilane
CID 155608489
2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 169291839
1-cyclohexyl-8-[3,4,6-trideuterio-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-c]pyridine
CID 154587641
1-cyclohexyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027978
4-cyclohexyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027706
7-[3,4-dideuterio-5-(trideuteriomethyl)-2-pyridinyl]-4-methyl-[1]benzothiolo[2,3-b]pyridine
CID 154588038
4-cyclopropyldibenzothiophene
CID 54752889
1-cyclohexyl-4-methylisoquinoline
CID 72544132
trimethyl-[6-(5-methyl-2-pyridinyl)dibenzothiophen-1-yl]silane
CID 155608480
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine (CID 162032399) is 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine is [2H]c1c(C([2H])([2H])[2H])cnc(-c2ccc(C3CCCC3)c3c2sc2ccccc23)c1[2H].
What is the InChIKey of 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine?
The InChIKey is XLIVOLCBVFZSSL-BXQIJAEDSA-N. The full InChI is InChI=1S/C23H21NS/c1-15-10-13-20(24-14-15)18-12-11-17(16-6-2-3-7-16)22-19-8-4-5-9-21(19)25-23(18)22/h4-5,8-14,16H,2-3,6-7H2,1H3/i1D3,10D,13D.
What are the key properties of 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine?
2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine has a molecular weight of 348.53 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162032399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).