[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate

C23H31ClN2O2S — CID 54454849

IUPAC[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)C(C)CC)cc2)cn1
InChIInChI=1S/C23H31ClN2O2S/c1-4-6-7-8-9-14-29-23-25-15-19(16-26-23)18-10-12-20(13-11-18)28-22(27)21(24)17(3)5-2/h10-13,15-17,21H,4-9,14H2,1-3H3/t17?,21-/m0/s1
InChIKeyWXLXUCNMLREEIR-LFABVHOISA-N
MW435.03 g/mol
LogP6.76
Rot. Bonds12

About [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate

[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate (PubChem CID 54454849) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
PubChem CID54454849
Molecular FormulaC23H31ClN2O2S
Molecular Weight435.03 g/mol
Exact Mass434.18
IUPAC Name[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)C(C)CC)cc2)cn1
InChIInChI=1S/C23H31ClN2O2S/c1-4-6-7-8-9-14-29-23-25-15-19(16-26-23)18-10-12-20(13-11-18)28-22(27)21(24)17(3)5-2/h10-13,15-17,21H,4-9,14H2,1-3H3/t17?,21-/m0/s1
InChIKeyWXLXUCNMLREEIR-LFABVHOISA-N
XLogP6.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
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-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
CID 14474668

Frequently Asked Questions

What is the IUPAC name of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate?
The IUPAC name of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate (CID 54454849) is [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate?
The canonical SMILES for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate is CCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)C(C)CC)cc2)cn1.
What is the InChIKey of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate?
The InChIKey is WXLXUCNMLREEIR-LFABVHOISA-N. The full InChI is InChI=1S/C23H31ClN2O2S/c1-4-6-7-8-9-14-29-23-25-15-19(16-26-23)18-10-12-20(13-11-18)28-22(27)21(24)17(3)5-2/h10-13,15-17,21H,4-9,14H2,1-3H3/t17?,21-/m0/s1.
What are the key properties of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate?
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate has a molecular weight of 435.03 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate is sourced from PubChem (CID 54454849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).