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

C18H16N2O4S2 — CID 87783819

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
SMILESO=C(Cc1ccccc1CSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-5-1-2-6-14(13)12-25-26-15-7-3-4-10-19-15/h1-7,10H,8-9,11-12H2
InChIKeyGYCQEJRQZRTVOC-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.17
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate (PubChem CID 87783819) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
PubChem CID87783819
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
SMILESO=C(Cc1ccccc1CSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-5-1-2-6-14(13)12-25-26-15-7-3-4-10-19-15/h1-7,10H,8-9,11-12H2
InChIKeyGYCQEJRQZRTVOC-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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Related Compounds

4-Succinimidyloxycarbonyl-alpha-methyl-alpha(2-pyridyldithio)toluene
CID 130706
N-succinimidyl 4-(2-pyridyldithio)pentanoate
CID 11588139
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(pyridin-3-yl)acetate
CID 165725262
Sulfosuccinimidyl 6-[alpha-methyl-alpha-(2-pyridyldithio)toluamido]hexanoate
CID 87094550
Succinimidyloxycarbonyl-alpha-methyl-alpha-(2-pyridyldithio)toluene
CID 87349324
N-succinimidyl-5-(2-pyridyldithio)valerate
CID 87534914
(2,5-Dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate
CID 10154439
(2,5-Dioxopyrrolidin-1-yl) 2-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 18328528
(2,5-Dioxopyrrolidin-1-yl) 2-[2-(disulfanyl)-4-pyridinyl]acetate
CID 18401245
(2,5-Dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate
CID 18679207
(2,5-Dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate
CID 19078951
(2,5-Dioxopyrrol-1-yl) 7-(pyridin-2-yldisulfanyl)octanoate
CID 20037047

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate (CID 87783819) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate is O=C(Cc1ccccc1CSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
The InChIKey is GYCQEJRQZRTVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c21-16-8-9-17(22)20(16)24-18(23)11-13-5-1-2-6-14(13)12-25-26-15-7-3-4-10-19-15/h1-7,10H,8-9,11-12H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(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-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate is sourced from PubChem (CID 87783819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).