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

C33H25F6NOS — CID 168736832

IUPAC1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-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(F)(F)F)cc5o4)ccc23)c1
InChIInChI=1S/C33H25F6NOS/c1-17-11-18(2)13-21(12-17)28-30-23(9-10-40-28)22-7-8-24(27(29(22)42-30)32(34,35)36)26-15-20-6-5-19(14-25(20)41-26)16-31(3,4)33(37,38)39/h5-15H,16H2,1-4H3
InChIKeyXUGCCIZDNZKGQA-UHFFFAOYSA-N
MW597.62 g/mol
LogP11.30
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168736832) has the molecular formula C33H25F6NOS and a molecular weight of 597.62 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID168736832
Molecular FormulaC33H25F6NOS
Molecular Weight597.62 g/mol
Exact Mass597.16
IUPAC Name1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-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(F)(F)F)cc5o4)ccc23)c1
InChIInChI=1S/C33H25F6NOS/c1-17-11-18(2)13-21(12-17)28-30-23(9-10-40-28)22-7-8-24(27(29(22)42-30)32(34,35)36)26-15-20-6-5-19(14-25(20)41-26)16-31(3,4)33(37,38)39/h5-15H,16H2,1-4H3
InChIKeyXUGCCIZDNZKGQA-UHFFFAOYSA-N
XLogP11.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-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
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
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
1-(7-Fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
CID 147293355
2-(1,7-Difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 148307160
2-(1,7-Difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 148597744
2-(7,9-Difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 149466397
1-(7,9-Difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
CID 153464337

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-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-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 168736832) is 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-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-(3,3,3-trifluoro-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-(3,3,3-trifluoro-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(F)(F)F)cc5o4)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is XUGCCIZDNZKGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6NOS/c1-17-11-18(2)13-21(12-17)28-30-23(9-10-40-28)22-7-8-24(27(29(22)42-30)32(34,35)36)26-15-20-6-5-19(14-25(20)41-26)16-31(3,4)33(37,38)39/h5-15H,16H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(3,5-dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 597.62 g/mol, XLogP of 11.30, 4 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-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168736832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).