(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

C23H17F3N4O2S2 — CID 168908646

IUPAC(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4cccc(OC(F)(F)F)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-13-9-10-19(33-13)18-12-31-30-21(27-18)20-16-7-2-3-8-17(16)28-29-22(20)34-15-6-4-5-14(11-15)32-23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyMMIFDFWQLADLME-GOSISDBHSA-N
MW502.54 g/mol
LogP6.07
Rot. Bonds5

About (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908646) has the molecular formula C23H17F3N4O2S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908646
Molecular FormulaC23H17F3N4O2S2
Molecular Weight502.54 g/mol
Exact Mass502.07
IUPAC Name(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4cccc(OC(F)(F)F)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-13-9-10-19(33-13)18-12-31-30-21(27-18)20-16-7-2-3-8-17(16)28-29-22(20)34-15-6-4-5-14(11-15)32-23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyMMIFDFWQLADLME-GOSISDBHSA-N
XLogP6.07
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908646) is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4cccc(OC(F)(F)F)c4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is MMIFDFWQLADLME-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17F3N4O2S2/c1-13-9-10-19(33-13)18-12-31-30-21(27-18)20-16-7-2-3-8-17(16)28-29-22(20)34-15-6-4-5-14(11-15)32-23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1.
What are the key properties of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 502.54 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).