(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

C24H24BrN3O3S — CID 41177465

IUPAC(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
SMILESCCOc1cc([C@@H]2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)cc(Br)c1O
InChIInChI=1S/C24H24BrN3O3S/c1-4-31-21-9-16(8-20(25)23(21)30)18-10-22(29)28-12-27(13-32-24(28)19(18)11-26)17-6-5-14(2)15(3)7-17/h5-9,18,30H,4,10,12-13H2,1-3H3/t18-/m0/s1
InChIKeyAENASOLQCMCHHE-SFHVURJKSA-N
MW514.45 g/mol
LogP5.39
Rot. Bonds4

About (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

(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 (PubChem CID 41177465) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41177465
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name(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
SMILESCCOc1cc([C@@H]2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)cc(Br)c1O
InChIInChI=1S/C24H24BrN3O3S/c1-4-31-21-9-16(8-20(25)23(21)30)18-10-22(29)28-12-27(13-32-24(28)19(18)11-26)17-6-5-14(2)15(3)7-17/h5-9,18,30H,4,10,12-13H2,1-3H3/t18-/m0/s1
InChIKeyAENASOLQCMCHHE-SFHVURJKSA-N
XLogP5.39
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857789
3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857733
(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
(8S)-3-(3,4-dimethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486187
(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)-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
(8S)-3-(4-ethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 40642739
(8R)-3-(3,4-dimethylphenyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486128
8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857944
3-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@@H]2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)cc(Br)c1O.
What is the InChIKey of (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?
The InChIKey is AENASOLQCMCHHE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-4-31-21-9-16(8-20(25)23(21)30)18-10-22(29)28-12-27(13-32-24(28)19(18)11-26)17-6-5-14(2)15(3)7-17/h5-9,18,30H,4,10,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41177465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).