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

C20H22ClFN2O4S — CID 57167798

IUPACdiethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCCN(CC)OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O4S/c1-3-23(4-2)28-18(25)11-29-17-10-16(15(22)9-14(17)21)24-19(26)12-7-5-6-8-13(12)20(24)27/h9-10H,3-8,11H2,1-2H3
InChIKeyFJBYBFDMKAXQDD-UHFFFAOYSA-N
MW440.92 g/mol
LogP4.11
Rot. Bonds7

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

diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (PubChem CID 57167798) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namediethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
PubChem CID57167798
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Namediethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCCN(CC)OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O4S/c1-3-23(4-2)28-18(25)11-29-17-10-16(15(22)9-14(17)21)24-19(26)12-7-5-6-8-13(12)20(24)27/h9-10H,3-8,11H2,1-2H3
InChIKeyFJBYBFDMKAXQDD-UHFFFAOYSA-N
XLogP4.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (CID 57167798) is diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is CCN(CC)OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The InChIKey is FJBYBFDMKAXQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-3-23(4-2)28-18(25)11-29-17-10-16(15(22)9-14(17)21)24-19(26)12-7-5-6-8-13(12)20(24)27/h9-10H,3-8,11H2,1-2H3.
What are the key properties of diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate has a molecular weight of 440.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 57167798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).