(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate

C18H16N2O4S — CID 18679207

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate
SMILESCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1Sc1ccccn1
InChIInChI=1S/C18H16N2O4S/c1-12-5-6-13(10-14(12)25-15-4-2-3-9-19-15)11-18(23)24-20-16(21)7-8-17(20)22/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJJWNKYMSRHXSEK-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.69
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate

(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate (PubChem CID 18679207) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate
PubChem CID18679207
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate
SMILESCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1Sc1ccccn1
InChIInChI=1S/C18H16N2O4S/c1-12-5-6-13(10-14(12)25-15-4-2-3-9-19-15)11-18(23)24-20-16(21)7-8-17(20)22/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJJWNKYMSRHXSEK-UHFFFAOYSA-N
XLogP2.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-pyridin-2-ylsulfanylphenyl)acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate (CID 18679207) is (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate is Cc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1Sc1ccccn1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate?
The InChIKey is JJWNKYMSRHXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-5-6-13(10-14(12)25-15-4-2-3-9-19-15)11-18(23)24-20-16(21)7-8-17(20)22/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate?
(2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate has a molecular weight of 356.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(4-methyl-3-pyridin-2-ylsulfanylphenyl)acetate is sourced from PubChem (CID 18679207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).