phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

C28H19N5O5S — CID 21168833

IUPACphenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H19N5O5S/c34-21(16-6-2-1-3-7-16)15-38-27(37)17-10-12-18(13-11-17)33-23(35)14-22(26(33)36)39-28-30-25-24(31-32-28)19-8-4-5-9-20(19)29-25/h1-13,22H,14-15H2,(H,29,30,32)
InChIKeyDQYNDOWKRHSPBA-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.97
Rot. Bonds7

About phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (PubChem CID 21168833) has the molecular formula C28H19N5O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
PubChem CID21168833
Molecular FormulaC28H19N5O5S
Molecular Weight537.56 g/mol
Exact Mass537.11
IUPAC Namephenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H19N5O5S/c34-21(16-6-2-1-3-7-16)15-38-27(37)17-10-12-18(13-11-17)33-23(35)14-22(26(33)36)39-28-30-25-24(31-32-28)19-8-4-5-9-20(19)29-25/h1-13,22H,14-15H2,(H,29,30,32)
InChIKeyDQYNDOWKRHSPBA-UHFFFAOYSA-N
XLogP3.97
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 21171810
[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
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
CID 22786800
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786770
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170942
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100606
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170182

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (CID 21168833) is phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?
The InChIKey is DQYNDOWKRHSPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O5S/c34-21(16-6-2-1-3-7-16)15-38-27(37)17-10-12-18(13-11-17)33-23(35)14-22(26(33)36)39-28-30-25-24(31-32-28)19-8-4-5-9-20(19)29-25/h1-13,22H,14-15H2,(H,29,30,32).
What are the key properties of phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?
phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate has a molecular weight of 537.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21168833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).