2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid

C17H15N3O5S — CID 137305420

IUPAC2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C/c2nc(SC)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C17H15N3O5S/c1-24-13-5-3-4-10(15(13)25-9-14(21)22)6-7-12-11(8-18)16(23)20-17(19-12)26-2/h3-7H,9H2,1-2H3,(H,21,22)(H,19,20,23)/b7-6+
InChIKeyYQBFWNPEXKTYOQ-VOTSOKGWSA-N
MW373.39 g/mol
LogP2.01
Rot. Bonds7

About 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid

2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid (PubChem CID 137305420) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
PubChem CID137305420
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C/c2nc(SC)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C17H15N3O5S/c1-24-13-5-3-4-10(15(13)25-9-14(21)22)6-7-12-11(8-18)16(23)20-17(19-12)26-2/h3-7H,9H2,1-2H3,(H,21,22)(H,19,20,23)/b7-6+
InChIKeyYQBFWNPEXKTYOQ-VOTSOKGWSA-N
XLogP2.01
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 134433664
6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433781
4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589775
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
CID 134433758
6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134497011
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
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
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 134433750

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid (CID 137305420) is 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C/c2nc(SC)[nH]c(=O)c2C#N)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is YQBFWNPEXKTYOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-24-13-5-3-4-10(15(13)25-9-14(21)22)6-7-12-11(8-18)16(23)20-17(19-12)26-2/h3-7H,9H2,1-2H3,(H,21,22)(H,19,20,23)/b7-6+.
What are the key properties of 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 373.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137305420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).