[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate

C30H23NO4S — CID 59005488

IUPAC[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3cccc4c(Sc5ccccc5)ccc(c34)C2=O)cc1)C1CCCC1
InChIInChI=1S/C30H23NO4S/c32-28-24-12-6-11-23-26(36-22-9-2-1-3-10-22)18-17-25(27(23)24)29(33)31(28)20-13-15-21(16-14-20)35-30(34)19-7-4-5-8-19/h1-3,6,9-19H,4-5,7-8H2
InChIKeyBXHMUAANCZGYFX-UHFFFAOYSA-N
MW493.58 g/mol
LogP6.89
Rot. Bonds5

About [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate

[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate (PubChem CID 59005488) has the molecular formula C30H23NO4S and a molecular weight of 493.58 g/mol. Its IUPAC name is [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
PubChem CID59005488
Molecular FormulaC30H23NO4S
Molecular Weight493.58 g/mol
Exact Mass493.13
IUPAC Name[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3cccc4c(Sc5ccccc5)ccc(c34)C2=O)cc1)C1CCCC1
InChIInChI=1S/C30H23NO4S/c32-28-24-12-6-11-23-26(36-22-9-2-1-3-10-22)18-17-25(27(23)24)29(33)31(28)20-13-15-21(16-14-20)35-30(34)19-7-4-5-8-19/h1-3,6,9-19H,4-5,7-8H2
InChIKeyBXHMUAANCZGYFX-UHFFFAOYSA-N
XLogP6.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
CID 19205362
[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 59005428
2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 2826542
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
CID 59005607
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
hydron;phenyl cycloheptanecarboxylate
CID 174768034
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
CID 100938303
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate?
The IUPAC name of [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate (CID 59005488) is [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate.
What is the SMILES notation for [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate?
The canonical SMILES for [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate is O=C(Oc1ccc(N2C(=O)c3cccc4c(Sc5ccccc5)ccc(c34)C2=O)cc1)C1CCCC1.
What is the InChIKey of [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate?
The InChIKey is BXHMUAANCZGYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4S/c32-28-24-12-6-11-23-26(36-22-9-2-1-3-10-22)18-17-25(27(23)24)29(33)31(28)20-13-15-21(16-14-20)35-30(34)19-7-4-5-8-19/h1-3,6,9-19H,4-5,7-8H2.
What are the key properties of [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate?
[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate has a molecular weight of 493.58 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate is sourced from PubChem (CID 59005488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).