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

C20H15Cl2N3OS — CID 41177161

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

(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177161) has the molecular formula C20H15Cl2N3OS and a molecular weight of 416.33 g/mol. Its IUPAC name is (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 41177161
• Molecular Formula: C20H15Cl2N3OS
• Molecular Weight: 416.33 g/mol
• Exact Mass: 415.03
• IUPAC Name: (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: N#CC1=C2SCN(c3ccc(Cl)cc3)CN2C(=O)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C20H15Cl2N3OS/c21-14-3-1-13(2-4-14)17-9-19(26)25-11-24(12-27-20(25)18(17)10-23)16-7-5-15(22)6-8-16/h1-8,17H,9,11-12H2/t17-/m0/s1
• InChIKey: RSHPJRQGHLBJFO-KRWDZBQOSA-N
• XLogP: 5.21
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.33
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177161) is (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

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

The canonical SMILES for (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccc(Cl)cc3)CN2C(=O)C[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is RSHPJRQGHLBJFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS/c21-14-3-1-13(2-4-14)17-9-19(26)25-11-24(12-27-20(25)18(17)10-23)16-7-5-15(22)6-8-16/h1-8,17H,9,11-12H2/t17-/m0/s1.

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

(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 416.33 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).