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

C45H60Cl2N4O4S2 — CID 158114038

IUPAC[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
SMILESCCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1.CCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1
InChIInChI=1S/C23H31ClN2O2S.C22H29ClN2O2S/c1-4-5-6-7-8-13-29-23-25-15-19(16-26-23)18-9-11-20(12-10-18)28-22(27)21(24)14-17(2)3;1-4-5-6-7-12-28-22-24-14-18(15-25-22)17-8-10-19(11-9-17)27-21(26)20(23)13-16(2)3/h9-12,15-17,21H,4-8,13-14H2,1-3H3;8-11,14-16,20H,4-7,12-13H2,1-3H3/t21-;20-/m00/s1
InChIKeyFQTZGECEMOUDOT-UQMKSMMSSA-N
MW856.04 g/mol
LogP13.14
Rot. Bonds23

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

[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate (PubChem CID 158114038) has the molecular formula C45H60Cl2N4O4S2 and a molecular weight of 856.04 g/mol. Its IUPAC name is [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate.

Molecular Properties

Compound Name[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
PubChem CID158114038
Molecular FormulaC45H60Cl2N4O4S2
Molecular Weight856.04 g/mol
Exact Mass854.34
IUPAC Name[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
SMILESCCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1.CCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1
InChIInChI=1S/C23H31ClN2O2S.C22H29ClN2O2S/c1-4-5-6-7-8-13-29-23-25-15-19(16-26-23)18-9-11-20(12-10-18)28-22(27)21(24)14-17(2)3;1-4-5-6-7-12-28-22-24-14-18(15-25-22)17-8-10-19(11-9-17)27-21(26)20(23)13-16(2)3/h9-12,15-17,21H,4-8,13-14H2,1-3H3;8-11,14-16,20H,4-7,12-13H2,1-3H3/t21-;20-/m00/s1
InChIKeyFQTZGECEMOUDOT-UQMKSMMSSA-N
XLogP13.14
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.04
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate with MolForge

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Related Compounds

[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
CID 14474668
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
CID 18658274

Frequently Asked Questions

What is the IUPAC name of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate?
The IUPAC name of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate (CID 158114038) is [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate.
What is the SMILES notation for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate?
The canonical SMILES for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate is CCCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1.CCCCCCSc1ncc(-c2ccc(OC(=O)[C@@H](Cl)CC(C)C)cc2)cn1.
What is the InChIKey of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate?
The InChIKey is FQTZGECEMOUDOT-UQMKSMMSSA-N. The full InChI is InChI=1S/C23H31ClN2O2S.C22H29ClN2O2S/c1-4-5-6-7-8-13-29-23-25-15-19(16-26-23)18-9-11-20(12-10-18)28-22(27)21(24)14-17(2)3;1-4-5-6-7-12-28-22-24-14-18(15-25-22)17-8-10-19(11-9-17)27-21(26)20(23)13-16(2)3/h9-12,15-17,21H,4-8,13-14H2,1-3H3;8-11,14-16,20H,4-7,12-13H2,1-3H3/t21-;20-/m00/s1.
What are the key properties of [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate?
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate has a molecular weight of 856.04 g/mol, XLogP of 13.14, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate is sourced from PubChem (CID 158114038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).