4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine

C26H25NOS — CID 168829853

IUPAC4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
SMILESCc1cnc(-c2cccc3c2oc2c3ccc3c(C)c(C)sc32)cc1C(C)(C)C
InChIInChI=1S/C26H25NOS/c1-14-13-27-22(12-21(14)26(4,5)6)20-9-7-8-18-19-11-10-17-15(2)16(3)29-25(17)24(19)28-23(18)20/h7-13H,1-6H3
InChIKeyBTWLDZHMLIBJNE-UHFFFAOYSA-N
MW399.56 g/mol
LogP8.09
Rot. Bonds1

About 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine

4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine (PubChem CID 168829853) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
PubChem CID168829853
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
SMILESCc1cnc(-c2cccc3c2oc2c3ccc3c(C)c(C)sc32)cc1C(C)(C)C
InChIInChI=1S/C26H25NOS/c1-14-13-27-22(12-21(14)26(4,5)6)20-9-7-8-18-19-11-10-17-15(2)16(3)29-25(17)24(19)28-23(18)20/h7-13H,1-6H3
InChIKeyBTWLDZHMLIBJNE-UHFFFAOYSA-N
XLogP8.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-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
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
CID 168829219
2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
CID 168829191
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
5-tert-butyl-4-fluoro-2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 170152904
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
2-(1,2-dimethyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)-5-methylpyridine
CID 168829951
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[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829551

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine (CID 168829853) is 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine is Cc1cnc(-c2cccc3c2oc2c3ccc3c(C)c(C)sc32)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine?
The InChIKey is BTWLDZHMLIBJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NOS/c1-14-13-27-22(12-21(14)26(4,5)6)20-9-7-8-18-19-11-10-17-15(2)16(3)29-25(17)24(19)28-23(18)20/h7-13H,1-6H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine?
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine has a molecular weight of 399.56 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine is sourced from PubChem (CID 168829853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).