methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate

C21H19N3O6S — CID 168587523

IUPACmethyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C21H19N3O6S/c1-4-28-17-9-12(18-14(10-22)19(25)24-21(23-18)31-3)5-7-15(17)29-11-13-6-8-16(30-13)20(26)27-2/h5-9H,4,11H2,1-3H3,(H,23,24,25)
InChIKeyICLZOBBNNWUBLK-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.39
Rot. Bonds8

About methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 168587523) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID168587523
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Namemethyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C21H19N3O6S/c1-4-28-17-9-12(18-14(10-22)19(25)24-21(23-18)31-3)5-7-15(17)29-11-13-6-8-16(30-13)20(26)27-2/h5-9H,4,11H2,1-3H3,(H,23,24,25)
InChIKeyICLZOBBNNWUBLK-UHFFFAOYSA-N
XLogP3.39
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590004
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
CID 168589144
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
CID 168589741
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate (CID 168587523) is methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is ICLZOBBNNWUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-4-28-17-9-12(18-14(10-22)19(25)24-21(23-18)31-3)5-7-15(17)29-11-13-6-8-16(30-13)20(26)27-2/h5-9H,4,11H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 168587523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).