2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

C22H25NO4S — CID 139821811

IUPAC2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC2CSCCN2C(=O)COc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H25NO4S/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-13-28-10-9-23(17)20(24)12-27-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3
InChIKeyDPBFOXYABFHILF-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.20
Rot. Bonds5

About 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 139821811) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID139821811
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC2CSCCN2C(=O)COc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H25NO4S/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-13-28-10-9-23(17)20(24)12-27-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3
InChIKeyDPBFOXYABFHILF-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 139821813
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210474
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
2-phenoxy-1-(2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethanone
CID 42781009
1-[(2R)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 1024512
ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate
CID 39997382

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 139821811) is 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC2CSCCN2C(=O)COc2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DPBFOXYABFHILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-13-28-10-9-23(17)20(24)12-27-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 399.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139821811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).