cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

C21H21ClFNO4S — CID 13454500

IUPACcyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESO=C(CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C21H21ClFNO4S/c22-15-9-16(23)17(24-20(26)13-7-3-4-8-14(13)21(24)27)10-18(15)29-11-19(25)28-12-5-1-2-6-12/h9-10,12H,1-8,11H2
InChIKeyAWSBUTCRSNBEDG-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.80
Rot. Bonds5

About cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (PubChem CID 13454500) has the molecular formula C21H21ClFNO4S and a molecular weight of 437.92 g/mol. Its IUPAC name is cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namecyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
PubChem CID13454500
Molecular FormulaC21H21ClFNO4S
Molecular Weight437.92 g/mol
Exact Mass437.09
IUPAC Namecyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESO=C(CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C21H21ClFNO4S/c22-15-9-16(23)17(24-20(26)13-7-3-4-8-14(13)21(24)27)10-18(15)29-11-19(25)28-12-5-1-2-6-12/h9-10,12H,1-8,11H2
InChIKeyAWSBUTCRSNBEDG-UHFFFAOYSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (CID 13454500) is cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is O=C(CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The InChIKey is AWSBUTCRSNBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4S/c22-15-9-16(23)17(24-20(26)13-7-3-4-8-14(13)21(24)27)10-18(15)29-11-19(25)28-12-5-1-2-6-12/h9-10,12H,1-8,11H2.
What are the key properties of cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate has a molecular weight of 437.92 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 13454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).