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

C22H21N3O3S — CID 20857776

IUPAC8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)ccc1O
InChIInChI=1S/C22H21N3O3S/c1-14-5-3-4-6-18(14)24-12-25-21(27)10-16(17(11-23)22(25)29-13-24)15-7-8-19(26)20(9-15)28-2/h3-9,16,26H,10,12-13H2,1-2H3
InChIKeyFMSGOYPXGZQHME-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.93
Rot. Bonds3

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

8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857776) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857776
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)ccc1O
InChIInChI=1S/C22H21N3O3S/c1-14-5-3-4-6-18(14)24-12-25-21(27)10-16(17(11-23)22(25)29-13-24)15-7-8-19(26)20(9-15)28-2/h3-9,16,26H,10,12-13H2,1-2H3
InChIKeyFMSGOYPXGZQHME-UHFFFAOYSA-N
XLogP3.93
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857776) is 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)ccc1O.
What is the InChIKey of 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is FMSGOYPXGZQHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-5-3-4-6-18(14)24-12-25-21(27)10-16(17(11-23)22(25)29-13-24)15-7-8-19(26)20(9-15)28-2/h3-9,16,26H,10,12-13H2,1-2H3.
What are the key properties of 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).