8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C22H20BrN3O3S — CID 4891909

IUPAC8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(Br)cc1C1CC(=O)N2CN(c3ccccc3OC)CSC2=C1C#N
InChIInChI=1S/C22H20BrN3O3S/c1-28-19-8-7-14(23)9-16(19)15-10-21(27)26-12-25(13-30-22(26)17(15)11-24)18-5-3-4-6-20(18)29-2/h3-9,15H,10,12-13H2,1-2H3
InChIKeyDOSOYTJSPMWMFY-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.69
Rot. Bonds4

About 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4891909) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4891909
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(Br)cc1C1CC(=O)N2CN(c3ccccc3OC)CSC2=C1C#N
InChIInChI=1S/C22H20BrN3O3S/c1-28-19-8-7-14(23)9-16(19)15-10-21(27)26-12-25(13-30-22(26)17(15)11-24)18-5-3-4-6-20(18)29-2/h3-9,15H,10,12-13H2,1-2H3
InChIKeyDOSOYTJSPMWMFY-UHFFFAOYSA-N
XLogP4.69
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857766
(8R)-8-(4-bromophenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177369
(8R)-8-(5-bromo-2-methoxyphenyl)-3-(3-chloro-2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177421
(8S)-8-(5-bromo-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177432
8-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4859236
(8S)-8-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2035231
(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177153
8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857776
8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857998
(8R)-8-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028985
3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4894224
(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177190

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4891909) is 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(Br)cc1C1CC(=O)N2CN(c3ccccc3OC)CSC2=C1C#N.
What is the InChIKey of 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is DOSOYTJSPMWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-28-19-8-7-14(23)9-16(19)15-10-21(27)26-12-25(13-30-22(26)17(15)11-24)18-5-3-4-6-20(18)29-2/h3-9,15H,10,12-13H2,1-2H3.
What are the key properties of 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 486.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4891909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).