cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate

C23H23ClFNO5S — CID 57118262

IUPACcyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate
SMILESO=C(COC(=S)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCCC1
InChIInChI=1S/C23H23ClFNO5S/c24-17-11-18(25)19(26-21(28)14-8-4-5-9-15(14)22(26)29)10-16(17)23(32)30-12-20(27)31-13-6-2-1-3-7-13/h10-11,13H,1-9,12H2
InChIKeyDNPMBSJQNFYHEP-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.79
Rot. Bonds5

About cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate

cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate (PubChem CID 57118262) has the molecular formula C23H23ClFNO5S and a molecular weight of 479.96 g/mol. Its IUPAC name is cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate.

Molecular Properties

Compound Namecyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate
PubChem CID57118262
Molecular FormulaC23H23ClFNO5S
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Namecyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate
SMILESO=C(COC(=S)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCCC1
InChIInChI=1S/C23H23ClFNO5S/c24-17-11-18(25)19(26-21(28)14-8-4-5-9-15(14)22(26)29)10-16(17)23(32)30-12-20(27)31-13-6-2-1-3-7-13/h10-11,13H,1-9,12H2
InChIKeyDNPMBSJQNFYHEP-UHFFFAOYSA-N
XLogP4.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate?
The IUPAC name of cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate (CID 57118262) is cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate.
What is the SMILES notation for cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate?
The canonical SMILES for cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate is O=C(COC(=S)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate?
The InChIKey is DNPMBSJQNFYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO5S/c24-17-11-18(25)19(26-21(28)14-8-4-5-9-15(14)22(26)29)10-16(17)23(32)30-12-20(27)31-13-6-2-1-3-7-13/h10-11,13H,1-9,12H2.
What are the key properties of cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate?
cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate has a molecular weight of 479.96 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzenecarbothioyl]oxyacetate is sourced from PubChem (CID 57118262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).