O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate

C16H21ClFNO2S — CID 139701546

IUPACO-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
SMILESCCOC(=S)Cc1cc(NC(=O)CCC(C)C)c(F)cc1Cl
InChIInChI=1S/C16H21ClFNO2S/c1-4-21-16(22)8-11-7-14(13(18)9-12(11)17)19-15(20)6-5-10(2)3/h7,9-10H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyLRRHMYGPKQOPHY-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.76
Rot. Bonds7

About O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate

O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate (PubChem CID 139701546) has the molecular formula C16H21ClFNO2S and a molecular weight of 345.87 g/mol. Its IUPAC name is O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
PubChem CID139701546
Molecular FormulaC16H21ClFNO2S
Molecular Weight345.87 g/mol
Exact Mass345.10
IUPAC NameO-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
SMILESCCOC(=S)Cc1cc(NC(=O)CCC(C)C)c(F)cc1Cl
InChIInChI=1S/C16H21ClFNO2S/c1-4-21-16(22)8-11-7-14(13(18)9-12(11)17)19-15(20)6-5-10(2)3/h7,9-10H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyLRRHMYGPKQOPHY-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate with MolForge

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Related Compounds

O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
CID 139701714
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689738
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
CID 139689956
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate?
The IUPAC name of O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate (CID 139701546) is O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate.
What is the SMILES notation for O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate?
The canonical SMILES for O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate is CCOC(=S)Cc1cc(NC(=O)CCC(C)C)c(F)cc1Cl.
What is the InChIKey of O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate?
The InChIKey is LRRHMYGPKQOPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2S/c1-4-21-16(22)8-11-7-14(13(18)9-12(11)17)19-15(20)6-5-10(2)3/h7,9-10H,4-6,8H2,1-3H3,(H,19,20).
What are the key properties of O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate?
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate has a molecular weight of 345.87 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate is sourced from PubChem (CID 139701546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).