2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate

C20H31NO3S — CID 156587775

IUPAC2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate
SMILESCCCCCC(CC)COC(=O)CCSc1ccccc1NC(C)=O
InChIInChI=1S/C20H31NO3S/c1-4-6-7-10-17(5-2)15-24-20(23)13-14-25-19-12-9-8-11-18(19)21-16(3)22/h8-9,11-12,17H,4-7,10,13-15H2,1-3H3,(H,21,22)
InChIKeyOVGHIIHNCFETMD-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.28
Rot. Bonds12

About 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate

2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate (PubChem CID 156587775) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate
PubChem CID156587775
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate
SMILESCCCCCC(CC)COC(=O)CCSc1ccccc1NC(C)=O
InChIInChI=1S/C20H31NO3S/c1-4-6-7-10-17(5-2)15-24-20(23)13-14-25-19-12-9-8-11-18(19)21-16(3)22/h8-9,11-12,17H,4-7,10,13-15H2,1-3H3,(H,21,22)
InChIKeyOVGHIIHNCFETMD-UHFFFAOYSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
N-[2-[(1S,2S,3S,5S)-1-hydroxy-2,3,5-trimethyldodecyl]sulfanylphenyl]acetamide
CID 129725688
3-Ethylheptyl 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
CID 132257476
(3-Ethyl-6-hydroxyhexyl) 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
CID 166796197
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134869980
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134870071
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134916202
[2-[2-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 29494151
3-Phenylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55342034
Ethyl 3-(4-acetamidophenyl)sulfanylpropanoate
CID 289111
[1-(2-Methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900730

Frequently Asked Questions

What is the IUPAC name of 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate?
The IUPAC name of 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate (CID 156587775) is 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate?
The canonical SMILES for 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate is CCCCCC(CC)COC(=O)CCSc1ccccc1NC(C)=O.
What is the InChIKey of 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate?
The InChIKey is OVGHIIHNCFETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-4-6-7-10-17(5-2)15-24-20(23)13-14-25-19-12-9-8-11-18(19)21-16(3)22/h8-9,11-12,17H,4-7,10,13-15H2,1-3H3,(H,21,22).
What are the key properties of 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate?
2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate has a molecular weight of 365.54 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylheptyl 3-(2-acetamidophenyl)sulfanylpropanoate is sourced from PubChem (CID 156587775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).