4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine

C22H17NOS — CID 168829555

IUPAC4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine
SMILESCc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)cccc4c3c2s1
InChIInChI=1S/C22H17NOS/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20/h4-11H,1-3H3
InChIKeyULLGSLUJZKVTBK-UHFFFAOYSA-N
MW343.45 g/mol
LogP6.79
Rot. Bonds1

About 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine

4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine (PubChem CID 168829555) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine
PubChem CID168829555
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine
SMILESCc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)cccc4c3c2s1
InChIInChI=1S/C22H17NOS/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20/h4-11H,1-3H3
InChIKeyULLGSLUJZKVTBK-UHFFFAOYSA-N
XLogP6.79
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
7-(4,5-dimethyl-2-pyridinyl)-9-oxa-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,13,15,17,19-nonaene
CID 164709252
2-(2-methyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829634
2-cyclopentyl-8-(4,5-dimethyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 140791331
4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829911
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
2-dibenzofuran-4-yl-5-methyl-4-(6-methylnaphthalen-2-yl)pyridine
CID 176779607
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
CID 168829219

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine?
The IUPAC name of 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine (CID 168829555) is 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine.
What is the SMILES notation for 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine?
The canonical SMILES for 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine is Cc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)cccc4c3c2s1.
What is the InChIKey of 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine?
The InChIKey is ULLGSLUJZKVTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20/h4-11H,1-3H3.
What are the key properties of 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine?
4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine has a molecular weight of 343.45 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine is sourced from PubChem (CID 168829555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).