methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate

C23H27NO4S — CID 170898897

IUPACmethyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(Oc2ccc(C)cc2CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C23H27NO4S/c1-16-4-9-21(19(14-16)15-22(29)24-10-12-27-13-11-24)28-20-7-5-18(6-8-20)17(2)23(25)26-3/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyMOICNFDMDRIYKL-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate

methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate (PubChem CID 170898897) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate
PubChem CID170898897
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(Oc2ccc(C)cc2CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C23H27NO4S/c1-16-4-9-21(19(14-16)15-22(29)24-10-12-27-13-11-24)28-20-7-5-18(6-8-20)17(2)23(25)26-3/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyMOICNFDMDRIYKL-UHFFFAOYSA-N
XLogP4.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate with MolForge

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Related Compounds

2-(2-hydroxy-4-methylphenyl)-1-morpholin-4-ylethanethione
CID 142614303
2-(2-methoxy-5-methylphenyl)-N-[(2R)-1-morpholin-4-ylbutan-2-yl]acetamide
CID 51872361
methyl 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 143419572
2-[4-(2,4-dimethylphenoxy)phenyl]propanoic acid
CID 82305907
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100553628
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[4-(4-methoxyphenyl)phenyl]-1-morpholin-4-ylethanethione
CID 7341191
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
2-(4-methoxy-2-phenylmethoxyphenyl)-1-morpholin-4-ylethanethione
CID 151461762
4-[1-(2-methoxy-5-methylphenyl)propan-2-yl]morpholine;hydrochloride
CID 3063666
2-(2-methoxy-5-methylphenyl)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 39969472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate (CID 170898897) is methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate is COC(=O)C(C)c1ccc(Oc2ccc(C)cc2CC(=S)N2CCOCC2)cc1.
What is the InChIKey of methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate?
The InChIKey is MOICNFDMDRIYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16-4-9-21(19(14-16)15-22(29)24-10-12-27-13-11-24)28-20-7-5-18(6-8-20)17(2)23(25)26-3/h4-9,14,17H,10-13,15H2,1-3H3.
What are the key properties of methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate?
methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate has a molecular weight of 413.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-methyl-2-(2-morpholin-4-yl-2-sulfanylideneethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 170898897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).