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

C23H23N3O4S — CID 20857766

IUPAC8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4OC)CSC3=C2C#N)c1
InChIInChI=1S/C23H23N3O4S/c1-28-15-8-9-20(29-2)17(10-15)16-11-22(27)26-13-25(14-31-23(26)18(16)12-24)19-6-4-5-7-21(19)30-3/h4-10,16H,11,13-14H2,1-3H3
InChIKeyGELOWIGYHZEIGR-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.93
Rot. Bonds5

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

8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857766) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857766
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4OC)CSC3=C2C#N)c1
InChIInChI=1S/C23H23N3O4S/c1-28-15-8-9-20(29-2)17(10-15)16-11-22(27)26-13-25(14-31-23(26)18(16)12-24)19-6-4-5-7-21(19)30-3/h4-10,16H,11,13-14H2,1-3H3
InChIKeyGELOWIGYHZEIGR-UHFFFAOYSA-N
XLogP3.93
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 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) is 8-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4OC)CSC3=C2C#N)c1.
What is the InChIKey of 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is GELOWIGYHZEIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-15-8-9-20(29-2)17(10-15)16-11-22(27)26-13-25(14-31-23(26)18(16)12-24)19-6-4-5-7-21(19)30-3/h4-10,16H,11,13-14H2,1-3H3.
What are the key properties of 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 437.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).