4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine

C27H23NS — CID 165170635

IUPAC4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2cccc3c2sc2cc4cc(C)ccc4cc23)c1)C1CCC1
InChIInChI=1S/C27H23NS/c1-17-8-9-20-15-24-22-6-3-7-23(27(22)29-26(24)16-21(20)12-17)25-14-19(10-11-28-25)13-18-4-2-5-18/h3,6-12,14-16,18H,2,4-5,13H2,1H3/i13D2
InChIKeyHGHSSYGNVGQQCR-KLTYLHELSA-N
MW395.57 g/mol
LogP7.92
Rot. Bonds3

About 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine

4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine (PubChem CID 165170635) has the molecular formula C27H23NS and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine.

Molecular Properties

Compound Name4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine
PubChem CID165170635
Molecular FormulaC27H23NS
Molecular Weight395.57 g/mol
Exact Mass395.17
IUPAC Name4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2cccc3c2sc2cc4cc(C)ccc4cc23)c1)C1CCC1
InChIInChI=1S/C27H23NS/c1-17-8-9-20-15-24-22-6-3-7-23(27(22)29-26(24)16-21(20)12-17)25-14-19(10-11-28-25)13-18-4-2-5-18/h3,6-12,14-16,18H,2,4-5,13H2,1H3/i13D2
InChIKeyHGHSSYGNVGQQCR-KLTYLHELSA-N
XLogP7.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
CID 165170629
4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574736
4-benzyl-2-dibenzothiophen-4-ylpyridine
CID 162707665
4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 155611017
4-[cyclopentyl(dideuterio)methyl]-2-[3-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-10-yl]pyridine
CID 162707187
3-(7-methyldibenzothiophen-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500388
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
4-[cyclopentyl(dideuterio)methyl]-2-naphtho[2,3-b][1]benzofuran-2-ylpyridine
CID 177279412
4-(cyclopentylmethyl)-2-(1-methyl-8-phenyldibenzothiophen-4-yl)pyridine
CID 166577234
2-[7-(trideuteriomethyl)dibenzothiophen-4-yl]pyridine
CID 155612463
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;9,23-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;8,16-dimethyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 160953017
4-(2,2-dimethylpropyl)-2-(8-phenyldibenzothiophen-4-yl)pyridine
CID 166574741

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine?
The IUPAC name of 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine (CID 165170635) is 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine.
What is the SMILES notation for 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine?
The canonical SMILES for 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine is [2H]C([2H])(c1ccnc(-c2cccc3c2sc2cc4cc(C)ccc4cc23)c1)C1CCC1.
What is the InChIKey of 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine?
The InChIKey is HGHSSYGNVGQQCR-KLTYLHELSA-N. The full InChI is InChI=1S/C27H23NS/c1-17-8-9-20-15-24-22-6-3-7-23(27(22)29-26(24)16-21(20)12-17)25-14-19(10-11-28-25)13-18-4-2-5-18/h3,6-12,14-16,18H,2,4-5,13H2,1H3/i13D2.
What are the key properties of 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine?
4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine has a molecular weight of 395.57 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine is sourced from PubChem (CID 165170635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).