2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate

C20H18N2O4S — CID 54281559

IUPAC2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate
SMILESO=C(OCCOCn1c(-c2ccccc2)cc(=O)[nH]c1=S)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-18-13-17(15-7-3-1-4-8-15)22(20(27)21-18)14-25-11-12-26-19(24)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,21,23,27)
InChIKeyRRDDJBVUEODDLK-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.40
Rot. Bonds7

About 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate

2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate (PubChem CID 54281559) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate
PubChem CID54281559
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate
SMILESO=C(OCCOCn1c(-c2ccccc2)cc(=O)[nH]c1=S)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-18-13-17(15-7-3-1-4-8-15)22(20(27)21-18)14-25-11-12-26-19(24)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,21,23,27)
InChIKeyRRDDJBVUEODDLK-UHFFFAOYSA-N
XLogP3.40
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
2-benzoyloxyethyl benzoate;ethene
CID 67969171
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
azane;2-methoxyethyl benzoate
CID 174560204

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate?
The IUPAC name of 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate (CID 54281559) is 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate.
What is the SMILES notation for 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate?
The canonical SMILES for 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate is O=C(OCCOCn1c(-c2ccccc2)cc(=O)[nH]c1=S)c1ccccc1.
What is the InChIKey of 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate?
The InChIKey is RRDDJBVUEODDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-18-13-17(15-7-3-1-4-8-15)22(20(27)21-18)14-25-11-12-26-19(24)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,21,23,27).
What are the key properties of 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate?
2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate is sourced from PubChem (CID 54281559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).