2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine

C24H21NOS — CID 168829607

IUPAC2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine
SMILESCC(C)(C)Cc1ccnc(-c2cccc3c2oc2c3ccc3ccsc32)c1
InChIInChI=1S/C24H21NOS/c1-24(2,3)14-15-9-11-25-20(13-15)19-6-4-5-17-18-8-7-16-10-12-27-23(16)22(18)26-21(17)19/h4-13H,14H2,1-3H3
InChIKeyAXEOZYJJPYQYEL-UHFFFAOYSA-N
MW371.51 g/mol
LogP7.45
Rot. Bonds2

About 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine

2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine (PubChem CID 168829607) has the molecular formula C24H21NOS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine
PubChem CID168829607
Molecular FormulaC24H21NOS
Molecular Weight371.51 g/mol
Exact Mass371.13
IUPAC Name2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine
SMILESCC(C)(C)Cc1ccnc(-c2cccc3c2oc2c3ccc3ccsc32)c1
InChIInChI=1S/C24H21NOS/c1-24(2,3)14-15-9-11-25-20(13-15)19-6-4-5-17-18-8-7-16-10-12-27-23(16)22(18)26-21(17)19/h4-13H,14H2,1-3H3
InChIKeyAXEOZYJJPYQYEL-UHFFFAOYSA-N
XLogP7.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829416
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-[1]benzofuro[3,2-h]isoquinoline
CID 172522614
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-[1]benzofuro[2,3-f]quinoline
CID 172522572
6-[4-(2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-4-carbonitrile
CID 170251829
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712
2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine
CID 168829507
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
2-(2,2-dimethylpropyl)-8-(4-pentan-3-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 155611540
4-(2,2-dimethylpropyl)-2-(8-phenyldibenzothiophen-4-yl)pyridine
CID 166574741
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166172190
8-(4-benzyl-2-pyridinyl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 162707390

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine?
The IUPAC name of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine (CID 168829607) is 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine?
The canonical SMILES for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine is CC(C)(C)Cc1ccnc(-c2cccc3c2oc2c3ccc3ccsc32)c1.
What is the InChIKey of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine?
The InChIKey is AXEOZYJJPYQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NOS/c1-24(2,3)14-15-9-11-25-20(13-15)19-6-4-5-17-18-8-7-16-10-12-27-23(16)22(18)26-21(17)19/h4-13H,14H2,1-3H3.
What are the key properties of 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine?
2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine has a molecular weight of 371.51 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 168829607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).