[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate

C23H18ClN3O5S — CID 155968039

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate
SMILESCC(Sc1ccnc2cc(Cl)ccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C23H18ClN3O5S/c1-12(33-19-7-8-25-18-9-13(24)3-5-16(18)19)23(31)32-11-20(28)26-14-4-6-15-17(10-14)22(30)27(2)21(15)29/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyFFEKCTVOASTLDS-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.78
Rot. Bonds6

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate (PubChem CID 155968039) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate
PubChem CID155968039
Molecular FormulaC23H18ClN3O5S
Molecular Weight483.93 g/mol
Exact Mass483.07
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate
SMILESCC(Sc1ccnc2cc(Cl)ccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C23H18ClN3O5S/c1-12(33-19-7-8-25-18-9-13(24)3-5-16(18)19)23(31)32-11-20(28)26-14-4-6-15-17(10-14)22(30)27(2)21(15)29/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyFFEKCTVOASTLDS-UHFFFAOYSA-N
XLogP3.78
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate (CID 155968039) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate is CC(Sc1ccnc2cc(Cl)ccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate?
The InChIKey is FFEKCTVOASTLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c1-12(33-19-7-8-25-18-9-13(24)3-5-16(18)19)23(31)32-11-20(28)26-14-4-6-15-17(10-14)22(30)27(2)21(15)29/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate has a molecular weight of 483.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(7-chloroquinolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 155968039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).