1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine

C26H16F3NOS — CID 162500352

IUPAC1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)cc2oc3ccccc3c12
InChIInChI=1S/C26H16F3NOS/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29/h2-12H,13H2,1H3
InChIKeyBIYSFBMAJXPFRM-UHFFFAOYSA-N
MW447.48 g/mol
LogP8.43
Rot. Bonds2

About 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine

1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500352) has the molecular formula C26H16F3NOS and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500352
Molecular FormulaC26H16F3NOS
Molecular Weight447.48 g/mol
Exact Mass447.09
IUPAC Name1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)cc2oc3ccccc3c12
InChIInChI=1S/C26H16F3NOS/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29/h2-12H,13H2,1H3
InChIKeyBIYSFBMAJXPFRM-UHFFFAOYSA-N
XLogP8.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
2-[2-[[3-(Trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
CID 67185593
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
1-(1-Benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
CID 144689454
2-(1,7-Difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 148307160
2-(1,7-Difluoro-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 148317638
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1,4-dimethylpyridin-1-ium
CID 148335294
2-(1,7-Difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 148597744

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine (CID 162500352) is 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)cc2oc3ccccc3c12.
What is the InChIKey of 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BIYSFBMAJXPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NOS/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29/h2-12H,13H2,1H3.
What are the key properties of 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 447.48 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).