methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate

C18H19NO4S — CID 8785395

IUPACmethyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-18(21)11-12-24-13-17(20)19-15-9-5-6-10-16(15)23-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyPAHGESADCVHAAW-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.71
Rot. Bonds8

About methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate

methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate (PubChem CID 8785395) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate
PubChem CID8785395
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-18(21)11-12-24-13-17(20)19-15-9-5-6-10-16(15)23-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyPAHGESADCVHAAW-UHFFFAOYSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.71
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

N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
N-(2-methoxyphenyl)-2-(2-phenoxyanilino)acetamide
CID 7922855
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465
N-(2-phenoxyphenyl)decanamide
CID 4091110
N-(2-phenoxyphenyl)-3-(propan-2-ylamino)propanamide
CID 109011722
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 7977885
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1251511
2-(pentylamino)-N-(2-phenoxyphenyl)acetamide
CID 109006006
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate (CID 8785395) is methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate?
The InChIKey is PAHGESADCVHAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-18(21)11-12-24-13-17(20)19-15-9-5-6-10-16(15)23-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate?
methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpropanoate is sourced from PubChem (CID 8785395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).