1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C33H28F3NOS — CID 168736804

IUPAC1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)c1
InChIInChI=1S/C33H28F3NOS/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5/h6-16H,17H2,1-5H3
InChIKeyKTTLXBZLJMWRQR-UHFFFAOYSA-N
MW543.65 g/mol
LogP10.75
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168736804) has the molecular formula C33H28F3NOS and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID168736804
Molecular FormulaC33H28F3NOS
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)c1
InChIInChI=1S/C33H28F3NOS/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5/h6-16H,17H2,1-5H3
InChIKeyKTTLXBZLJMWRQR-UHFFFAOYSA-N
XLogP10.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 510.75
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
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
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-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
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123980678
2-[4-[12,12-Bis(3-fluorophenyl)-9-phenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-15-yl]phenyl]pyridine
CID 145743456
6-(2,2-Dimethylpropyl)-1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
CID 146692905

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 168736804) is 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KTTLXBZLJMWRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NOS/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5/h6-16H,17H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 543.65 g/mol, XLogP of 10.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168736804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).