1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C25H14F3NOS — CID 162500374

IUPAC1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2oc3ccccc3c12
InChIInChI=1S/C25H14F3NOS/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28/h2-12H,1H3
InChIKeyNOMQWPAUQTYUFD-UHFFFAOYSA-N
MW433.45 g/mol
LogP8.34
Rot. Bonds1

About 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500374) has the molecular formula C25H14F3NOS and a molecular weight of 433.45 g/mol. Its IUPAC name is 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500374
Molecular FormulaC25H14F3NOS
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2oc3ccccc3c12
InChIInChI=1S/C25H14F3NOS/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28/h2-12H,1H3
InChIKeyNOMQWPAUQTYUFD-UHFFFAOYSA-N
XLogP8.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
3-Methylthio-4-[5-(trifluoromethyl)benzofuran-2-yl]pyridine
CID 89485502
3-Ethylthio-4-[5-(trifluoromethyl)benzofuran-2-yl]pyridine
CID 89486244
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 162500374) is 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)cc2oc3ccccc3c12.
What is the InChIKey of 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NOMQWPAUQTYUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3NOS/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28/h2-12H,1H3.
What are the key properties of 1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(1-methyldibenzofuran-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 433.45 g/mol, XLogP of 8.34, 1 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)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).