O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate

C17H23ClFNO2S — CID 139701655

IUPACO-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C(C)C)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO2S/c1-9(2)11(5)17(21)20-15-6-12(13(18)8-14(15)19)7-16(23)22-10(3)4/h6,8-11H,7H2,1-5H3,(H,20,21)
InChIKeyHPLRPIIINOEENV-UHFFFAOYSA-N
MW359.89 g/mol
LogP5.00
Rot. Bonds6

About O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate

O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (PubChem CID 139701655) has the molecular formula C17H23ClFNO2S and a molecular weight of 359.89 g/mol. Its IUPAC name is O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
PubChem CID139701655
Molecular FormulaC17H23ClFNO2S
Molecular Weight359.89 g/mol
Exact Mass359.11
IUPAC NameO-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C(C)C)c(F)cc1Cl
InChIInChI=1S/C17H23ClFNO2S/c1-9(2)11(5)17(21)20-15-6-12(13(18)8-14(15)19)7-16(23)22-10(3)4/h6,8-11H,7H2,1-5H3,(H,20,21)
InChIKeyHPLRPIIINOEENV-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689738
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-(pentanoylamino)phenyl]ethanethioate
CID 139701644
O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689672
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The IUPAC name of O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (CID 139701655) is O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.
What is the SMILES notation for O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The canonical SMILES for O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is CC(C)OC(=S)Cc1cc(NC(=O)C(C)C(C)C)c(F)cc1Cl.
What is the InChIKey of O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The InChIKey is HPLRPIIINOEENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO2S/c1-9(2)11(5)17(21)20-15-6-12(13(18)8-14(15)19)7-16(23)22-10(3)4/h6,8-11H,7H2,1-5H3,(H,20,21).
What are the key properties of O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate has a molecular weight of 359.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is sourced from PubChem (CID 139701655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).