methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate

C21H25NO4S — CID 55871835

IUPACmethyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO4S/c1-15-8-6-9-17(14-15)26-13-7-12-22-20(23)18-10-4-5-11-19(18)27-16(2)21(24)25-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,22,23)
InChIKeyCPRCKNBCQNRHAW-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.85
Rot. Bonds9

About methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55871835) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55871835
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO4S/c1-15-8-6-9-17(14-15)26-13-7-12-22-20(23)18-10-4-5-11-19(18)27-16(2)21(24)25-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,22,23)
InChIKeyCPRCKNBCQNRHAW-UHFFFAOYSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55882246
2,3-dihydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 114344196
2,4-dimethoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 27039874
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 51246767
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466
2-chloro-4,5-dimethoxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 86574521
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
(2S)-N-[2-(3-methylphenoxy)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 30722059
2-hydrazinyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62235691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate (CID 55871835) is methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1cccc(C)c1.
What is the InChIKey of methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is CPRCKNBCQNRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-8-6-9-17(14-15)26-13-7-12-22-20(23)18-10-4-5-11-19(18)27-16(2)21(24)25-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 387.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55871835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).