propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate

C18H25ClFNO3S — CID 139689445

IUPACpropan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate
SMILESCCCC(=O)Nc1cc(SC(CCC)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-11(3)4)25-16-10-14(13(20)9-12(16)19)21-17(22)8-6-2/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyRCQUSGIIOUDPQC-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.43
Rot. Bonds9

About propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate

propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate (PubChem CID 139689445) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate
PubChem CID139689445
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Namepropan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate
SMILESCCCC(=O)Nc1cc(SC(CCC)C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-11(3)4)25-16-10-14(13(20)9-12(16)19)21-17(22)8-6-2/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyRCQUSGIIOUDPQC-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
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
Propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906737
Propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 19047152
Ethyl 2-[2-chloro-5-(5-ethyl-6-methyl-2,4-dioxo-1,3-oxazin-3-yl)-4-fluorophenyl]sulfanylpropanoate
CID 21804309
Cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073017
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073057
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073075
Pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073088
Butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073103
Pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073133
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073138

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate?
The IUPAC name of propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate (CID 139689445) is propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate?
The canonical SMILES for propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate is CCCC(=O)Nc1cc(SC(CCC)C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate?
The InChIKey is RCQUSGIIOUDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-5-7-15(18(23)24-11(3)4)25-16-10-14(13(20)9-12(16)19)21-17(22)8-6-2/h9-11,15H,5-8H2,1-4H3,(H,21,22).
What are the key properties of propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate?
propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate has a molecular weight of 389.92 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate is sourced from PubChem (CID 139689445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).