2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

C18H25ClFNO3S — CID 139689441

IUPAC2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OCC(C)C
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-10-11(3)4)25-16-9-14(21-17(22)6-2)13(20)8-12(16)19/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyJVDNWBYUZRCJDX-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.29
Rot. Bonds9

About 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate

2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689441) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689441
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Name2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OCC(C)C
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-10-11(3)4)25-16-9-14(21-17(22)6-2)13(20)8-12(16)19/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyJVDNWBYUZRCJDX-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454496
2-(5-Acetamido-2-chloro-4-fluorophenyl)sulfanylacetic acid
CID 13563755
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906725
Ethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906732
Propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906733
Butyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906734
Ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906739
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906740
Butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906742
Pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906743
Pentyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328274
Butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979843

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate (CID 139689441) is 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is CCCC(Sc1cc(NC(=O)CC)c(F)cc1Cl)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is JVDNWBYUZRCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-10-11(3)4)25-16-9-14(21-17(22)6-2)13(20)8-12(16)19/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate?
2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 389.92 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).