methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate

C22H15F3N2O3S — CID 19579269

IUPACmethyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCc2ccccc2-3)o1
InChIInChI=1S/C22H15F3N2O3S/c1-29-21(28)17-9-7-13(30-17)11-31-20-16(10-26)15-8-6-12-4-2-3-5-14(12)18(15)19(27-20)22(23,24)25/h2-5,7,9H,6,8,11H2,1H3
InChIKeyNYTJMMXZDLJREY-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.41
Rot. Bonds4

About methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 19579269) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID19579269
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Namemethyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCc2ccccc2-3)o1
InChIInChI=1S/C22H15F3N2O3S/c1-29-21(28)17-9-7-13(30-17)11-31-20-16(10-26)15-8-6-12-4-2-3-5-14(12)18(15)19(27-20)22(23,24)25/h2-5,7,9H,6,8,11H2,1H3
InChIKeyNYTJMMXZDLJREY-UHFFFAOYSA-N
XLogP5.41
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 19579269) is methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCc2ccccc2-3)o1.
What is the InChIKey of methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is NYTJMMXZDLJREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-29-21(28)17-9-7-13(30-17)11-31-20-16(10-26)15-8-6-12-4-2-3-5-14(12)18(15)19(27-20)22(23,24)25/h2-5,7,9H,6,8,11H2,1H3.
What are the key properties of methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 444.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-cyano-1-(trifluoromethyl)-5,6-dihydrobenzo[h]isoquinolin-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 19579269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).