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

C23H20N4O2S2 — CID 168908676

IUPAC(5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1ccc(Sc2nnc3ccccc3c2C2=N[C@@H](c3ccc(C)s3)CON2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14-7-12-20(30-14)19-13-29-27-22(24-19)21-17-5-3-4-6-18(17)25-26-23(21)31-16-10-8-15(28-2)9-11-16/h3-12,19H,13H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyHDEOOVBHHMVOJI-LJQANCHMSA-N
MW448.57 g/mol
LogP5.18
Rot. Bonds5

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

(5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908676) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908676
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name(5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1ccc(Sc2nnc3ccccc3c2C2=N[C@@H](c3ccc(C)s3)CON2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14-7-12-20(30-14)19-13-29-27-22(24-19)21-17-5-3-4-6-18(17)25-26-23(21)31-16-10-8-15(28-2)9-11-16/h3-12,19H,13H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyHDEOOVBHHMVOJI-LJQANCHMSA-N
XLogP5.18
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908676) is (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is COc1ccc(Sc2nnc3ccccc3c2C2=N[C@@H](c3ccc(C)s3)CON2)cc1.
What is the InChIKey of (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is HDEOOVBHHMVOJI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-14-7-12-20(30-14)19-13-29-27-22(24-19)21-17-5-3-4-6-18(17)25-26-23(21)31-16-10-8-15(28-2)9-11-16/h3-12,19H,13H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 448.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(4-methoxyphenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).