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

C22H20ClN3O3S — CID 4890949

IUPAC3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(c4ccc(Cl)cc4)CSC3=C2C#N)c(OC)c1
InChIInChI=1S/C22H20ClN3O3S/c1-28-16-7-8-17(20(9-16)29-2)18-10-21(27)26-12-25(13-30-22(26)19(18)11-24)15-5-3-14(23)4-6-15/h3-9,18H,10,12-13H2,1-2H3
InChIKeyCUKRXLWKEURRGI-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.58
Rot. Bonds4

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

3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4890949) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4890949
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(c4ccc(Cl)cc4)CSC3=C2C#N)c(OC)c1
InChIInChI=1S/C22H20ClN3O3S/c1-28-16-7-8-17(20(9-16)29-2)18-10-21(27)26-12-25(13-30-22(26)19(18)11-24)15-5-3-14(23)4-6-15/h3-9,18H,10,12-13H2,1-2H3
InChIKeyCUKRXLWKEURRGI-UHFFFAOYSA-N
XLogP4.58
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4890949) is 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(C2CC(=O)N3CN(c4ccc(Cl)cc4)CSC3=C2C#N)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is CUKRXLWKEURRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-28-16-7-8-17(20(9-16)29-2)18-10-21(27)26-12-25(13-30-22(26)19(18)11-24)15-5-3-14(23)4-6-15/h3-9,18H,10,12-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 441.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4890949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).