(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

C22H19BrClN3O2S — CID 41177432

About (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

(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 (PubChem CID 41177432) has the molecular formula C22H19BrClN3O2S and a molecular weight of 504.84 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 41177432
• Molecular Formula: C22H19BrClN3O2S
• Molecular Weight: 504.84 g/mol
• Exact Mass: 503.01
• IUPAC Name: (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
• SMILES: COc1ccc(Br)cc1[C@@H]1CC(=O)N2CN(c3ccc(C)c(Cl)c3)CSC2=C1C#N
• InChI: InChI=1S/C22H19BrClN3O2S/c1-13-3-5-15(8-19(13)24)26-11-27-21(28)9-16(18(10-25)22(27)30-12-26)17-7-14(23)4-6-20(17)29-2/h3-8,16H,9,11-12H2,1-2H3/t16-/m0/s1
• InChIKey: FYFZPISPEVLUSF-INIZCTEOSA-N
• XLogP: 5.64
• TPSA: 56.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.84
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(Br)cc1[C@@H]1CC(=O)N2CN(c3ccc(C)c(Cl)c3)CSC2=C1C#N.

What is the InChIKey of (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?

The InChIKey is FYFZPISPEVLUSF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19BrClN3O2S/c1-13-3-5-15(8-19(13)24)26-11-27-21(28)9-16(18(10-25)22(27)30-12-26)17-7-14(23)4-6-20(17)29-2/h3-8,16H,9,11-12H2,1-2H3/t16-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 504.84 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 41177432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).