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

C24H25N3O3S — CID 41177153

IUPAC(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccccc1N1CSC2=C(C#N)[C@@H](c3ccc(OC)c(OC)c3)CC(=O)N2C1
InChIInChI=1S/C24H25N3O3S/c1-4-16-7-5-6-8-20(16)26-14-27-23(28)12-18(19(13-25)24(27)31-15-26)17-9-10-21(29-2)22(11-17)30-3/h5-11,18H,4,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyQILHELKUSRINCO-GOSISDBHSA-N
MW435.55 g/mol
LogP4.49
Rot. Bonds5

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

(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177153) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID41177153
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccccc1N1CSC2=C(C#N)[C@@H](c3ccc(OC)c(OC)c3)CC(=O)N2C1
InChIInChI=1S/C24H25N3O3S/c1-4-16-7-5-6-8-20(16)26-14-27-23(28)12-18(19(13-25)24(27)31-15-26)17-9-10-21(29-2)22(11-17)30-3/h5-11,18H,4,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyQILHELKUSRINCO-GOSISDBHSA-N
XLogP4.49
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-8-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177152
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
8-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858031
(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486185
(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
(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
8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857744
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
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771350
(8S)-3-(4-chlorophenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486191
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (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) is (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccccc1N1CSC2=C(C#N)[C@@H](c3ccc(OC)c(OC)c3)CC(=O)N2C1.
What is the InChIKey of (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is QILHELKUSRINCO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-4-16-7-5-6-8-20(16)26-14-27-23(28)12-18(19(13-25)24(27)31-15-26)17-9-10-21(29-2)22(11-17)30-3/h5-11,18H,4,12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).