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

C20H19ClFNO5S — CID 88512156

IUPACpropan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate
SMILESCC(C)OC(=O)CSC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C20H19ClFNO5S/c1-10(2)28-17(24)9-29-20(27)13-7-16(15(22)8-14(13)21)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3
InChIKeyIFZLQJOKRHYHHD-UHFFFAOYSA-N
MW439.89 g/mol
LogP4.05
Rot. Bonds5

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

propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate (PubChem CID 88512156) has the molecular formula C20H19ClFNO5S and a molecular weight of 439.89 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate
PubChem CID88512156
Molecular FormulaC20H19ClFNO5S
Molecular Weight439.89 g/mol
Exact Mass439.07
IUPAC Namepropan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate
SMILESCC(C)OC(=O)CSC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C20H19ClFNO5S/c1-10(2)28-17(24)9-29-20(27)13-7-16(15(22)8-14(13)21)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3
InChIKeyIFZLQJOKRHYHHD-UHFFFAOYSA-N
XLogP4.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate (CID 88512156) is propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate is CC(C)OC(=O)CSC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate?
The InChIKey is IFZLQJOKRHYHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO5S/c1-10(2)28-17(24)9-29-20(27)13-7-16(15(22)8-14(13)21)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate?
propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate has a molecular weight of 439.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate is sourced from PubChem (CID 88512156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).