propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

C18H25F2NO3S — CID 139689427

IUPACpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C18H25F2NO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(12(19)9-13(16)20)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyMNKWXBHTBNYSRN-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.77
Rot. Bonds9

About propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689427) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689427
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC Namepropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C18H25F2NO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(12(19)9-13(16)20)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyMNKWXBHTBNYSRN-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate
CID 15895963
(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide
CID 130425083
3-Ethylheptyl 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
CID 132257476
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689436
2-Methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689441
Propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate
CID 139689445
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (CID 139689427) is propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is CCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F.
What is the InChIKey of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is MNKWXBHTBNYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(12(19)9-13(16)20)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22).
What are the key properties of propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 373.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).