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

C22H19Cl2N3O2S — CID 41177517

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

(8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177517) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 41177517
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: CCOc1ccc(N2CSC3=C(C#N)[C@@H](c4c(Cl)cccc4Cl)CC(=O)N3C2)cc1
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-2-29-15-8-6-14(7-9-15)26-12-27-20(28)10-16(17(11-25)22(27)30-13-26)21-18(23)4-3-5-19(21)24/h3-9,16H,2,10,12-13H2,1H3/t16-/m0/s1
• InChIKey: ILNRARPMGKRFOD-INIZCTEOSA-N
• XLogP: 5.61
• TPSA: 56.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177517) is (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(N2CSC3=C(C#N)[C@@H](c4c(Cl)cccc4Cl)CC(=O)N3C2)cc1.

What is the InChIKey of (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is ILNRARPMGKRFOD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-2-29-15-8-6-14(7-9-15)26-12-27-20(28)10-16(17(11-25)22(27)30-13-26)21-18(23)4-3-5-19(21)24/h3-9,16H,2,10,12-13H2,1H3/t16-/m0/s1.

What are the key properties of (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

(8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 460.39 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).