ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

C17H23ClFNO3S — CID 139689577

IUPACethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C
InChIInChI=1S/C17H23ClFNO3S/c1-6-23-17(22)15(9(2)3)24-14-8-13(12(19)7-11(14)18)20-16(21)10(4)5/h7-10,15H,6H2,1-5H3,(H,20,21)
InChIKeyGNEYBPWPHQUKDO-UHFFFAOYSA-N
MW375.89 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate

ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689577) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689577
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C
InChIInChI=1S/C17H23ClFNO3S/c1-6-23-17(22)15(9(2)3)24-14-8-13(12(19)7-11(14)18)20-16(21)10(4)5/h7-10,15H,6H2,1-5H3,(H,20,21)
InChIKeyGNEYBPWPHQUKDO-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate 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

butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689577) is ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1cc(NC(=O)C(C)C)c(F)cc1Cl)C(C)C.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is GNEYBPWPHQUKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-6-23-17(22)15(9(2)3)24-14-8-13(12(19)7-11(14)18)20-16(21)10(4)5/h7-10,15H,6H2,1-5H3,(H,20,21).
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate?
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate has a molecular weight of 375.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).