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

C22H21N3O2S2 — CID 3160888

IUPAC3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1
InChIInChI=1S/C22H21N3O2S2/c1-27-20-6-4-3-5-19(20)24-13-25-21(26)11-17(18(12-23)22(25)29-14-24)15-7-9-16(28-2)10-8-15/h3-10,17H,11,13-14H2,1-2H3
InChIKeyJAZQDHDQOMLUGI-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.64
Rot. Bonds4

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

3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3160888) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3160888
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1
InChIInChI=1S/C22H21N3O2S2/c1-27-20-6-4-3-5-19(20)24-13-25-21(26)11-17(18(12-23)22(25)29-14-24)15-7-9-16(28-2)10-8-15/h3-10,17H,11,13-14H2,1-2H3
InChIKeyJAZQDHDQOMLUGI-UHFFFAOYSA-N
XLogP4.64
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3160888) is 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1.
What is the InChIKey of 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is JAZQDHDQOMLUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-27-20-6-4-3-5-19(20)24-13-25-21(26)11-17(18(12-23)22(25)29-14-24)15-7-9-16(28-2)10-8-15/h3-10,17H,11,13-14H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).