ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate

C19H19N3O6S — CID 4848977

IUPACethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1/N=C/c1c(O)n(CCOC)c(=S)[nH]c1=O
InChIInChI=1S/C19H19N3O6S/c1-3-27-18(25)15-14(11-6-4-5-7-13(11)28-15)20-10-12-16(23)21-19(29)22(17(12)24)8-9-26-2/h4-7,10,24H,3,8-9H2,1-2H3,(H,21,23,29)/b20-10+
InChIKeyYYDFIZLLGKZCMT-KEBDBYFISA-N
MW417.44 g/mol
LogP2.93
Rot. Bonds7

About ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate

ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate (PubChem CID 4848977) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate
PubChem CID4848977
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1/N=C/c1c(O)n(CCOC)c(=S)[nH]c1=O
InChIInChI=1S/C19H19N3O6S/c1-3-27-18(25)15-14(11-6-4-5-7-13(11)28-15)20-10-12-16(23)21-19(29)22(17(12)24)8-9-26-2/h4-7,10,24H,3,8-9H2,1-2H3,(H,21,23,29)/b20-10+
InChIKeyYYDFIZLLGKZCMT-KEBDBYFISA-N
XLogP2.93
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 166435355
4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
CID 135915450
5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 4852049
5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 137266611
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 3903802
ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
CID 2924714
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135469819
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile
CID 135599347
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate (CID 4848977) is ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1/N=C/c1c(O)n(CCOC)c(=S)[nH]c1=O.
What is the InChIKey of ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate?
The InChIKey is YYDFIZLLGKZCMT-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-3-27-18(25)15-14(11-6-4-5-7-13(11)28-15)20-10-12-16(23)21-19(29)22(17(12)24)8-9-26-2/h4-7,10,24H,3,8-9H2,1-2H3,(H,21,23,29)/b20-10+.
What are the key properties of ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate?
ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4848977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).