methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C22H22N2O5S — CID 2964698

IUPACmethyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-3-14-6-4-5-7-17(14)23-19(25)13-30-18-12-20(26)24(21(18)27)16-10-8-15(9-11-16)22(28)29-2/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyMZDQVIMYJVVNBL-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.04
Rot. Bonds7

About methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2964698) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2964698
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-3-14-6-4-5-7-17(14)23-19(25)13-30-18-12-20(26)24(21(18)27)16-10-8-15(9-11-16)22(28)29-2/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyMZDQVIMYJVVNBL-UHFFFAOYSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2964698) is methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MZDQVIMYJVVNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-14-6-4-5-7-17(14)23-19(25)13-30-18-12-20(26)24(21(18)27)16-10-8-15(9-11-16)22(28)29-2/h4-11,18H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 426.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2964698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).