1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate

C15H14N2O5S — CID 129117690

IUPAC1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
SMILESO=C(CCCC(=O)On1ccccc1=S)On1ccccc1=O
InChIInChI=1S/C15H14N2O5S/c18-12-6-1-3-10-16(12)21-14(19)8-5-9-15(20)22-17-11-4-2-7-13(17)23/h1-4,6-7,10-11H,5,8-9H2
InChIKeyDXUXYYWCSDZMLZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.16
Rot. Bonds6

About 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate

1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate (PubChem CID 129117690) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
PubChem CID129117690
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
SMILESO=C(CCCC(=O)On1ccccc1=S)On1ccccc1=O
InChIInChI=1S/C15H14N2O5S/c18-12-6-1-3-10-16(12)21-14(19)8-5-9-15(20)22-17-11-4-2-7-13(17)23/h1-4,6-7,10-11H,5,8-9H2
InChIKeyDXUXYYWCSDZMLZ-UHFFFAOYSA-N
XLogP1.16
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate with MolForge

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Related Compounds

1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 15476695
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
CID 24807330
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
1-ethoxypyridine-2-thione
CID 15326041
(2-oxo-1-pyridinyl) propan-2-yl carbonate
CID 59672521

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate?
The IUPAC name of 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate (CID 129117690) is 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate.
What is the SMILES notation for 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate?
The canonical SMILES for 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate is O=C(CCCC(=O)On1ccccc1=S)On1ccccc1=O.
What is the InChIKey of 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate?
The InChIKey is DXUXYYWCSDZMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-12-6-1-3-10-16(12)21-14(19)8-5-9-15(20)22-17-11-4-2-7-13(17)23/h1-4,6-7,10-11H,5,8-9H2.
What are the key properties of 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate?
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate has a molecular weight of 334.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate is sourced from PubChem (CID 129117690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).