phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H20ClN3O5S — CID 21170942

IUPACphenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1ccc(-c2ccccc2Cl)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C31H20ClN3O5S/c32-24-9-5-4-8-23(24)25-15-12-21(17-33)29(34-25)41-27-16-28(37)35(30(27)38)22-13-10-20(11-14-22)31(39)40-18-26(36)19-6-2-1-3-7-19/h1-15,27H,16,18H2
InChIKeyLYKOAOUESMRGCQ-UHFFFAOYSA-N
MW582.04 g/mol
LogP5.74
Rot. Bonds8

About phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170942) has the molecular formula C31H20ClN3O5S and a molecular weight of 582.04 g/mol. Its IUPAC name is phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21170942
Molecular FormulaC31H20ClN3O5S
Molecular Weight582.04 g/mol
Exact Mass581.08
IUPAC Namephenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1ccc(-c2ccccc2Cl)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C31H20ClN3O5S/c32-24-9-5-4-8-23(24)25-15-12-21(17-33)29(34-25)41-27-16-28(37)35(30(27)38)22-13-10-20(11-14-22)31(39)40-18-26(36)19-6-2-1-3-7-19/h1-15,27H,16,18H2
InChIKeyLYKOAOUESMRGCQ-UHFFFAOYSA-N
XLogP5.74
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170942) is phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1ccc(-c2ccccc2Cl)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LYKOAOUESMRGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3O5S/c32-24-9-5-4-8-23(24)25-15-12-21(17-33)29(34-25)41-27-16-28(37)35(30(27)38)22-13-10-20(11-14-22)31(39)40-18-26(36)19-6-2-1-3-7-19/h1-15,27H,16,18H2.
What are the key properties of phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 582.04 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).