1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C31H25F6NS — CID 166519221

IUPAC1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C31H25F6NS/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37/h5-15H,16H2,1-4H3
InChIKeyJPQKGICEUDDTPI-UHFFFAOYSA-N
MW557.60 g/mol
LogP10.55
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 166519221) has the molecular formula C31H25F6NS and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID166519221
Molecular FormulaC31H25F6NS
Molecular Weight557.60 g/mol
Exact Mass557.16
IUPAC Name1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C31H25F6NS/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37/h5-15H,16H2,1-4H3
InChIKeyJPQKGICEUDDTPI-UHFFFAOYSA-N
XLogP10.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 166519221) is 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)cc(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is JPQKGICEUDDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6NS/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37/h5-15H,16H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 557.60 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 166519221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).