ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate

C18H23NO6S — CID 57388144

IUPACethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C18H23NO6S/c1-3-25-18(24)14(6-7-26-2)19-16(22)9-12(17(19)23)8-11-4-5-13(20)10-15(11)21/h4-5,10,12,14,20-21H,3,6-9H2,1-2H3
InChIKeySYYCEWHWSXQPFX-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.70
Rot. Bonds8

About ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate

ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate (PubChem CID 57388144) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate
PubChem CID57388144
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C18H23NO6S/c1-3-25-18(24)14(6-7-26-2)19-16(22)9-12(17(19)23)8-11-4-5-13(20)10-15(11)21/h4-5,10,12,14,20-21H,3,6-9H2,1-2H3
InChIKeySYYCEWHWSXQPFX-UHFFFAOYSA-N
XLogP1.70
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate (CID 57388144) is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O.
What is the InChIKey of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate?
The InChIKey is SYYCEWHWSXQPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-3-25-18(24)14(6-7-26-2)19-16(22)9-12(17(19)23)8-11-4-5-13(20)10-15(11)21/h4-5,10,12,14,20-21H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate?
ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate has a molecular weight of 381.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57388144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).