7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C28H18F3NOS — CID 168736815

IUPAC7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)c1
InChIInChI=1S/C28H18F3NOS/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23/h3-14H,1-2H3
InChIKeyNTIZSEQKYJXTNV-UHFFFAOYSA-N
MW473.52 g/mol
LogP9.17
Rot. Bonds2

About 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168736815) has the molecular formula C28H18F3NOS and a molecular weight of 473.52 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID168736815
Molecular FormulaC28H18F3NOS
Molecular Weight473.52 g/mol
Exact Mass473.11
IUPAC Name7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)c1
InChIInChI=1S/C28H18F3NOS/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23/h3-14H,1-2H3
InChIKeyNTIZSEQKYJXTNV-UHFFFAOYSA-N
XLogP9.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[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
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
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
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 168736815) is 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)c1.
What is the InChIKey of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NTIZSEQKYJXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NOS/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23/h3-14H,1-2H3.
What are the key properties of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 473.52 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168736815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).