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

C16H19NO6S — CID 57388143

IUPACethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C16H19NO6S/c1-2-23-16(22)12(8-24)17-14(20)6-10(15(17)21)5-9-3-4-11(18)7-13(9)19/h3-4,7,10,12,18-19,24H,2,5-6,8H2,1H3
InChIKeyPDQBHJOCCVXLON-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.88
Rot. Bonds6

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

ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate (PubChem CID 57388143) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate
PubChem CID57388143
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C16H19NO6S/c1-2-23-16(22)12(8-24)17-14(20)6-10(15(17)21)5-9-3-4-11(18)7-13(9)19/h3-4,7,10,12,18-19,24H,2,5-6,8H2,1H3
InChIKeyPDQBHJOCCVXLON-UHFFFAOYSA-N
XLogP0.88
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate (CID 57388143) is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate is CCOC(=O)C(CS)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]-3-sulfanylpropanoate?
The InChIKey is PDQBHJOCCVXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-2-23-16(22)12(8-24)17-14(20)6-10(15(17)21)5-9-3-4-11(18)7-13(9)19/h3-4,7,10,12,18-19,24H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate?
ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoate has a molecular weight of 353.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 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]-3-sulfanylpropanoate is sourced from PubChem (CID 57388143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).