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

C17H14N2O4S2 — CID 87286460

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccccc1CSSc1ccccn1
InChIInChI=1S/C17H14N2O4S2/c20-15-8-9-16(21)19(15)23-17(22)13-6-2-1-5-12(13)11-24-25-14-7-3-4-10-18-14/h1-7,10H,8-9,11H2
InChIKeyIDYHSIVQUGRCOK-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.24
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate (PubChem CID 87286460) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
PubChem CID87286460
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccccc1CSSc1ccccn1
InChIInChI=1S/C17H14N2O4S2/c20-15-8-9-16(21)19(15)23-17(22)13-6-2-1-5-12(13)11-24-25-14-7-3-4-10-18-14/h1-7,10H,8-9,11H2
InChIKeyIDYHSIVQUGRCOK-UHFFFAOYSA-N
XLogP3.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.24
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

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
CID 87328601
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate
CID 87671276
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropyl)benzoate
CID 166873105
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 157347083
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095
(2,5-dioxopyrrolidin-1-yl) 3-fluoropyridine-2-carboxylate
CID 154824707
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(2,5-dioxopyrrolidin-1-yl) 5-ethyl-4-pyridin-2-ylsulfanylheptanoate
CID 151107020

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate (CID 87286460) is (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate is O=C(ON1C(=O)CCC1=O)c1ccccc1CSSc1ccccn1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate?
The InChIKey is IDYHSIVQUGRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c20-15-8-9-16(21)19(15)23-17(22)13-6-2-1-5-12(13)11-24-25-14-7-3-4-10-18-14/h1-7,10H,8-9,11H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate has a molecular weight of 374.44 g/mol, XLogP of 3.24, 6 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-[(pyridin-2-yldisulfanyl)methyl]benzoate is sourced from PubChem (CID 87286460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).