5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine

C25H19F3N2OS — CID 68878886

IUPAC5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc3c2CCCS3)c1
InChIInChI=1S/C25H19F3N2OS/c1-15-14-30-23-19(7-3-9-20(23)25(26,27)28)22(15)16-5-2-6-17(13-16)31-21-10-11-29-24-18(21)8-4-12-32-24/h2-3,5-7,9-11,13-14H,4,8,12H2,1H3
InChIKeyKTEWBUHJUJEBFH-UHFFFAOYSA-N
MW452.50 g/mol
LogP7.45
Rot. Bonds3

About 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine

5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine (PubChem CID 68878886) has the molecular formula C25H19F3N2OS and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine
PubChem CID68878886
Molecular FormulaC25H19F3N2OS
Molecular Weight452.50 g/mol
Exact Mass452.12
IUPAC Name5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc3c2CCCS3)c1
InChIInChI=1S/C25H19F3N2OS/c1-15-14-30-23-19(7-3-9-20(23)25(26,27)28)22(15)16-5-2-6-17(13-16)31-21-10-11-29-24-18(21)8-4-12-32-24/h2-3,5-7,9-11,13-14H,4,8,12H2,1H3
InChIKeyKTEWBUHJUJEBFH-UHFFFAOYSA-N
XLogP7.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine?
The IUPAC name of 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine (CID 68878886) is 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine.
What is the SMILES notation for 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine?
The canonical SMILES for 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccnc3c2CCCS3)c1.
What is the InChIKey of 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine?
The InChIKey is KTEWBUHJUJEBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2OS/c1-15-14-30-23-19(7-3-9-20(23)25(26,27)28)22(15)16-5-2-6-17(13-16)31-21-10-11-29-24-18(21)8-4-12-32-24/h2-3,5-7,9-11,13-14H,4,8,12H2,1H3.
What are the key properties of 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine?
5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine has a molecular weight of 452.50 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]-3,4-dihydro-2H-thiopyrano[2,3-b]pyridine is sourced from PubChem (CID 68878886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).