3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one

C22H22N2O4S — CID 3780401

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one
SMILESCOc1cc(CN2C(=O)CCSC2c2ccc3cccc(O)c3n2)cc(OC)c1
InChIInChI=1S/C22H22N2O4S/c1-27-16-10-14(11-17(12-16)28-2)13-24-20(26)8-9-29-22(24)18-7-6-15-4-3-5-19(25)21(15)23-18/h3-7,10-12,22,25H,8-9,13H2,1-2H3
InChIKeyNJEKEUHLRFPDPF-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.12
Rot. Bonds5

About 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one

3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one (PubChem CID 3780401) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one
PubChem CID3780401
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one
SMILESCOc1cc(CN2C(=O)CCSC2c2ccc3cccc(O)c3n2)cc(OC)c1
InChIInChI=1S/C22H22N2O4S/c1-27-16-10-14(11-17(12-16)28-2)13-24-20(26)8-9-29-22(24)18-7-6-15-4-3-5-19(25)21(15)23-18/h3-7,10-12,22,25H,8-9,13H2,1-2H3
InChIKeyNJEKEUHLRFPDPF-UHFFFAOYSA-N
XLogP4.12
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one with MolForge

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Related Compounds

methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
CID 3667048
3-[(3,5-dimethoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazinan-4-one
CID 3585616
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3729421
3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
CID 3742714
3-[(3,5-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-thiazolidin-4-one
CID 5184666
2-(2,5-dimethoxyphenyl)-3-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3675453
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
CID 3364686
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99966123
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one (CID 3780401) is 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one is COc1cc(CN2C(=O)CCSC2c2ccc3cccc(O)c3n2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one?
The InChIKey is NJEKEUHLRFPDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-16-10-14(11-17(12-16)28-2)13-24-20(26)8-9-29-22(24)18-7-6-15-4-3-5-19(25)21(15)23-18/h3-7,10-12,22,25H,8-9,13H2,1-2H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one?
3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one has a molecular weight of 410.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3780401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).