4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione

C21H16F3NO3S — CID 4871299

IUPAC4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
SMILESCSc1ccc(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C21H16F3NO3S/c1-29-15-7-5-12(6-8-15)16-10-18(26)25(17-11-28-20(27)19(16)17)14-4-2-3-13(9-14)21(22,23)24/h2-9,16H,10-11H2,1H3
InChIKeyMLNZWRGHQGMKTJ-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.76
Rot. Bonds3

About 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione

4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione (PubChem CID 4871299) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
PubChem CID4871299
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
SMILESCSc1ccc(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C21H16F3NO3S/c1-29-15-7-5-12(6-8-15)16-10-18(26)25(17-11-28-20(27)19(16)17)14-4-2-3-13(9-14)21(22,23)24/h2-9,16H,10-11H2,1H3
InChIKeyMLNZWRGHQGMKTJ-UHFFFAOYSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 6496396
4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294750
4-(2,3-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294826
(4S)-1-(3-fluorophenyl)-4-(4-hydroxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7619806
(4R)-1-(3-bromophenyl)-4-(4-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7554101
1-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 4920478
(4R)-1-(3-fluorophenyl)-4-(4-prop-2-enoxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 93036575
4-(3-chlorophenyl)-1-(3-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294682
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 4973830
(4S)-4-(3-methoxyphenyl)-1-(3-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7597566
1-(3-chlorophenyl)-4-(3,4,5-trimethoxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 4905723
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7426289

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The IUPAC name of 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione (CID 4871299) is 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione is CSc1ccc(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The InChIKey is MLNZWRGHQGMKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c1-29-15-7-5-12(6-8-15)16-10-18(26)25(17-11-28-20(27)19(16)17)14-4-2-3-13(9-14)21(22,23)24/h2-9,16H,10-11H2,1H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione has a molecular weight of 419.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione is sourced from PubChem (CID 4871299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).