methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate

C23H20N4O6S — CID 168589144

IUPACmethyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C23H20N4O6S/c1-31-18-10-13(20-15(11-24)21(29)27-23(26-20)34-3)8-9-17(18)33-12-19(28)25-16-7-5-4-6-14(16)22(30)32-2/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyGUEVDWFKINBTIM-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.84
Rot. Bonds8

About methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate

methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate (PubChem CID 168589144) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
PubChem CID168589144
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Namemethyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C23H20N4O6S/c1-31-18-10-13(20-15(11-24)21(29)27-23(26-20)34-3)8-9-17(18)33-12-19(28)25-16-7-5-4-6-14(16)22(30)32-2/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyGUEVDWFKINBTIM-UHFFFAOYSA-N
XLogP2.84
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
CID 168589741
5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
CID 168590190
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 168587523
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168589154
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate (CID 168589144) is methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate?
The InChIKey is GUEVDWFKINBTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-31-18-10-13(20-15(11-24)21(29)27-23(26-20)34-3)8-9-17(18)33-12-19(28)25-16-7-5-4-6-14(16)22(30)32-2/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate?
methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 480.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 168589144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).