1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate

C17H18N2O5S — CID 129117687

IUPAC1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
SMILESO=C(CCCCCC(=O)On1ccccc1=S)On1ccccc1=O
InChIInChI=1S/C17H18N2O5S/c20-14-8-4-6-12-18(14)23-16(21)10-2-1-3-11-17(22)24-19-13-7-5-9-15(19)25/h4-9,12-13H,1-3,10-11H2
InChIKeyPGRONVVTVCRWOQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.94
Rot. Bonds8

About 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate

1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate (PubChem CID 129117687) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate.

Molecular Properties

Compound Name1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
PubChem CID129117687
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
SMILESO=C(CCCCCC(=O)On1ccccc1=S)On1ccccc1=O
InChIInChI=1S/C17H18N2O5S/c20-14-8-4-6-12-18(14)23-16(21)10-2-1-3-11-17(22)24-19-13-7-5-9-15(19)25/h4-9,12-13H,1-3,10-11H2
InChIKeyPGRONVVTVCRWOQ-UHFFFAOYSA-N
XLogP1.94
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate?
The IUPAC name of 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate (CID 129117687) is 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate.
What is the SMILES notation for 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate?
The canonical SMILES for 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate is O=C(CCCCCC(=O)On1ccccc1=S)On1ccccc1=O.
What is the InChIKey of 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate?
The InChIKey is PGRONVVTVCRWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-14-8-4-6-12-18(14)23-16(21)10-2-1-3-11-17(22)24-19-13-7-5-9-15(19)25/h4-9,12-13H,1-3,10-11H2.
What are the key properties of 1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate?
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate has a molecular weight of 362.41 g/mol, XLogP of 1.94, 8 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) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate is sourced from PubChem (CID 129117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).