methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate

C20H23NO4S — CID 55870912

IUPACmethyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-15(20(23)24-2)26-18-12-7-6-11-17(18)19(22)21-13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22)
InChIKeyAOXMSEOABGSODL-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.54
Rot. Bonds9

About methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate

methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate (PubChem CID 55870912) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
PubChem CID55870912
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-15(20(23)24-2)26-18-12-7-6-11-17(18)19(22)21-13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22)
InChIKeyAOXMSEOABGSODL-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.54
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-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871835
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55882246
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
2-ethylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 32935041
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871591
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate (CID 55870912) is methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCCCOc1ccccc1.
What is the InChIKey of methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate?
The InChIKey is AOXMSEOABGSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15(20(23)24-2)26-18-12-7-6-11-17(18)19(22)21-13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate?
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate has a molecular weight of 373.47 g/mol, XLogP of 3.54, 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-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 55870912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).