[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate

C27H38N2O4S — CID 70389460

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
SMILESCCCCCCCCCCCSc1ncc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cn1
InChIInChI=1S/C27H38N2O4S/c1-4-6-7-8-9-10-11-12-13-18-34-27-28-19-24(20-29-27)22-14-16-23(17-15-22)26(31)33-21(3)25(30)32-5-2/h14-17,19-21H,4-13,18H2,1-3H3/t21-/m0/s1
InChIKeyXUPRGKLOPGHESB-NRFANRHFSA-N
MW486.68 g/mol
LogP6.87
Rot. Bonds16

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate (PubChem CID 70389460) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
PubChem CID70389460
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
SMILESCCCCCCCCCCCSc1ncc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cn1
InChIInChI=1S/C27H38N2O4S/c1-4-6-7-8-9-10-11-12-13-18-34-27-28-19-24(20-29-27)22-14-16-23(17-15-22)26(31)33-21(3)25(30)32-5-2/h14-17,19-21H,4-13,18H2,1-3H3/t21-/m0/s1
InChIKeyXUPRGKLOPGHESB-NRFANRHFSA-N
XLogP6.87
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate
CID 70389092
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate (CID 70389460) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate is CCCCCCCCCCCSc1ncc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cn1.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate?
The InChIKey is XUPRGKLOPGHESB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-4-6-7-8-9-10-11-12-13-18-34-27-28-19-24(20-29-27)22-14-16-23(17-15-22)26(31)33-21(3)25(30)32-5-2/h14-17,19-21H,4-13,18H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate has a molecular weight of 486.68 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate is sourced from PubChem (CID 70389460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).