[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C23H17Cl2N5O5S — CID 21169356

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cc(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)n1
InChIInChI=1S/C23H17Cl2N5O5S/c24-12-3-6-14(15(25)7-12)16(31)10-35-22(34)11-1-4-13(5-2-11)30-20(32)8-17(21(30)33)36-23-28-18(26)9-19(27)29-23/h1-7,9,17H,8,10H2,(H4,26,27,28,29)
InChIKeyIKFQMZNIEJOPHX-UHFFFAOYSA-N
MW546.39 g/mol
LogP3.41
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169356) has the molecular formula C23H17Cl2N5O5S and a molecular weight of 546.39 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21169356
Molecular FormulaC23H17Cl2N5O5S
Molecular Weight546.39 g/mol
Exact Mass545.03
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cc(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)n1
InChIInChI=1S/C23H17Cl2N5O5S/c24-12-3-6-14(15(25)7-12)16(31)10-35-22(34)11-1-4-13(5-2-11)30-20(32)8-17(21(30)33)36-23-28-18(26)9-19(27)29-23/h1-7,9,17H,8,10H2,(H4,26,27,28,29)
InChIKeyIKFQMZNIEJOPHX-UHFFFAOYSA-N
XLogP3.41
TPSA158.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 21167436
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 21171626
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172914
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172667
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172629
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100606
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 21311336

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169356) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cc(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)n1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IKFQMZNIEJOPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O5S/c24-12-3-6-14(15(25)7-12)16(31)10-35-22(34)11-1-4-13(5-2-11)30-20(32)8-17(21(30)33)36-23-28-18(26)9-19(27)29-23/h1-7,9,17H,8,10H2,(H4,26,27,28,29).
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 546.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).