(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate

C18H16N2O4S2 — CID 18328528

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
SMILESO=C(Cc1ccc(CSSc2ccccn2)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-4-6-14(7-5-13)12-25-26-15-3-1-2-10-19-15/h1-7,10H,8-9,11-12H2
InChIKeyRYWLPTRAWLJBPZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.17
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate (PubChem CID 18328528) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
PubChem CID18328528
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
SMILESO=C(Cc1ccc(CSSc2ccccn2)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-4-6-14(7-5-13)12-25-26-15-3-1-2-10-19-15/h1-7,10H,8-9,11-12H2
InChIKeyRYWLPTRAWLJBPZ-UHFFFAOYSA-N
XLogP3.17
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate (CID 18328528) is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate is O=C(Cc1ccc(CSSc2ccccn2)cc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The InChIKey is RYWLPTRAWLJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-4-6-14(7-5-13)12-25-26-15-3-1-2-10-19-15/h1-7,10H,8-9,11-12H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate has a molecular weight of 388.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate is sourced from PubChem (CID 18328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).