ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate

C17H27N3O3S2 — CID 155185494

IUPACethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate
SMILESCC/C=C(\Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC
InChIInChI=1S/C17H27N3O3S2/c1-6-9-13(25-11-8-10-14(21)23-7-2)18-15-12(3)19(4)17(22)20(5)16(15)24/h9,18H,6-8,10-11H2,1-5H3/b13-9+
InChIKeySDXQAWYTBRYRFX-UKTHLTGXSA-N
MW385.56 g/mol
LogP3.50
Rot. Bonds9

About ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate

ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate (PubChem CID 155185494) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate
PubChem CID155185494
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Nameethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate
SMILESCC/C=C(\Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC
InChIInChI=1S/C17H27N3O3S2/c1-6-9-13(25-11-8-10-14(21)23-7-2)18-15-12(3)19(4)17(22)20(5)16(15)24/h9,18H,6-8,10-11H2,1-5H3/b13-9+
InChIKeySDXQAWYTBRYRFX-UKTHLTGXSA-N
XLogP3.50
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate (CID 155185494) is ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate is CC/C=C(\Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate?
The InChIKey is SDXQAWYTBRYRFX-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-6-9-13(25-11-8-10-14(21)23-7-2)18-15-12(3)19(4)17(22)20(5)16(15)24/h9,18H,6-8,10-11H2,1-5H3/b13-9+.
What are the key properties of ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate?
ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate has a molecular weight of 385.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate is sourced from PubChem (CID 155185494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).