2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine

C27H27NOS — CID 168829201

IUPAC2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
SMILESCc1cnc(-c2cccc3c2oc2ccc4c(C)c(C)sc4c23)cc1CC(C)(C)C
InChIInChI=1S/C27H27NOS/c1-15-14-28-22(12-18(15)13-27(4,5)6)20-8-7-9-21-24-23(29-25(20)21)11-10-19-16(2)17(3)30-26(19)24/h7-12,14H,13H2,1-6H3
InChIKeyXYNOXEIZQSSPCY-UHFFFAOYSA-N
MW413.59 g/mol
LogP8.38
Rot. Bonds2

About 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine

2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine (PubChem CID 168829201) has the molecular formula C27H27NOS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine.

Molecular Properties

Compound Name2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
PubChem CID168829201
Molecular FormulaC27H27NOS
Molecular Weight413.59 g/mol
Exact Mass413.18
IUPAC Name2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
SMILESCc1cnc(-c2cccc3c2oc2ccc4c(C)c(C)sc4c23)cc1CC(C)(C)C
InChIInChI=1S/C27H27NOS/c1-15-14-28-22(12-18(15)13-27(4,5)6)20-8-7-9-21-24-23(29-25(20)21)11-10-19-16(2)17(3)30-26(19)24/h7-12,14H,13H2,1-6H3
InChIKeyXYNOXEIZQSSPCY-UHFFFAOYSA-N
XLogP8.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine with MolForge

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Related Compounds

2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
CID 168829853
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
CID 168829191
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine
CID 168829555
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
4-(2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-[12-(trideuteriomethyl)-3,14-dioxa-22-thiahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-5-yl]pyridine
CID 167346394
2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
CID 176623928
5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
CID 168829219
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166573430

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine?
The IUPAC name of 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine (CID 168829201) is 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine.
What is the SMILES notation for 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine?
The canonical SMILES for 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine is Cc1cnc(-c2cccc3c2oc2ccc4c(C)c(C)sc4c23)cc1CC(C)(C)C.
What is the InChIKey of 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine?
The InChIKey is XYNOXEIZQSSPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NOS/c1-15-14-28-22(12-18(15)13-27(4,5)6)20-8-7-9-21-24-23(29-25(20)21)11-10-19-16(2)17(3)30-26(19)24/h7-12,14H,13H2,1-6H3.
What are the key properties of 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine?
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine has a molecular weight of 413.59 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine is sourced from PubChem (CID 168829201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).