ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate

C18H21N3O4S — CID 3903802

IUPACethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(C(C)CC)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-11(3)21-16(23)14(15(22)20-18(21)26)10-19-13-8-6-12(7-9-13)17(24)25-5-2/h6-11,23H,4-5H2,1-3H3,(H,20,22,26)/b19-10+
InChIKeyPDWHRAHIDRQAAZ-VXLYETTFSA-N
MW375.45 g/mol
LogP3.51
Rot. Bonds6

About ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate

ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 3903802) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
PubChem CID3903802
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)n(C(C)CC)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-11(3)21-16(23)14(15(22)20-18(21)26)10-19-13-8-6-12(7-9-13)17(24)25-5-2/h6-11,23H,4-5H2,1-3H3,(H,20,22,26)/b19-10+
InChIKeyPDWHRAHIDRQAAZ-VXLYETTFSA-N
XLogP3.51
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate (CID 3903802) is ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2c(O)n(C(C)CC)c(=S)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The InChIKey is PDWHRAHIDRQAAZ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-11(3)21-16(23)14(15(22)20-18(21)26)10-19-13-8-6-12(7-9-13)17(24)25-5-2/h6-11,23H,4-5H2,1-3H3,(H,20,22,26)/b19-10+.
What are the key properties of ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 3903802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).