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

C24H24BrN3O4S — CID 20857998

IUPAC8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccccc1N1CSC2=C(C#N)C(c3cc(Br)c(O)c(OCC)c3)CC(=O)N2C1
InChIInChI=1S/C24H24BrN3O4S/c1-3-31-20-8-6-5-7-19(20)27-13-28-22(29)11-16(17(12-26)24(28)33-14-27)15-9-18(25)23(30)21(10-15)32-4-2/h5-10,16,30H,3-4,11,13-14H2,1-2H3
InChIKeyJENICOFCSQVJIP-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.17
Rot. Bonds6

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

8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857998) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857998
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccccc1N1CSC2=C(C#N)C(c3cc(Br)c(O)c(OCC)c3)CC(=O)N2C1
InChIInChI=1S/C24H24BrN3O4S/c1-3-31-20-8-6-5-7-19(20)27-13-28-22(29)11-16(17(12-26)24(28)33-14-27)15-9-18(25)23(30)21(10-15)32-4-2/h5-10,16,30H,3-4,11,13-14H2,1-2H3
InChIKeyJENICOFCSQVJIP-UHFFFAOYSA-N
XLogP5.17
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile with MolForge

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Related Compounds

(8S)-8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3,4-dimethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177465
(8S)-3-(2-ethoxyphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 7227530
3-(2-ethoxyphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857888
(8R)-8-(4-bromophenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177369
(8S)-8-(3-ethoxy-4-hydroxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2036752
(8R)-8-(2-chloro-6-fluorophenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177312
(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177153
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
(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41057163
(8R)-3-(4-bromophenyl)-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177179
8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4891909
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177270

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857998) is 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccccc1N1CSC2=C(C#N)C(c3cc(Br)c(O)c(OCC)c3)CC(=O)N2C1.
What is the InChIKey of 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is JENICOFCSQVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-3-31-20-8-6-5-7-19(20)27-13-28-22(29)11-16(17(12-26)24(28)33-14-27)15-9-18(25)23(30)21(10-15)32-4-2/h5-10,16,30H,3-4,11,13-14H2,1-2H3.
What are the key properties of 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 530.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).