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

C17H15N3O5S — CID 134433750

IUPAC2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O
InChIInChI=1S/C17H15N3O5S/c1-9(16(22)23)25-14-10(4-3-5-13(14)24-2)6-7-12-11(8-18)15(21)20-17(26)19-12/h3-7,9H,1-2H3,(H,22,23)(H2,19,20,21,26)/b7-6+
InChIKeyHKJTVUPKESCNQJ-VOTSOKGWSA-N
MW373.39 g/mol
LogP2.34
Rot. Bonds6

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

2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 134433750) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
PubChem CID134433750
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O
InChIInChI=1S/C17H15N3O5S/c1-9(16(22)23)25-14-10(4-3-5-13(14)24-2)6-7-12-11(8-18)15(21)20-17(26)19-12/h3-7,9H,1-2H3,(H,22,23)(H2,19,20,21,26)/b7-6+
InChIKeyHKJTVUPKESCNQJ-VOTSOKGWSA-N
XLogP2.34
TPSA128.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433781
6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134497318
2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 134433664
6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433772
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-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
CID 134433758
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]-2-methylpropanoic acid;2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid;2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methylphenoxy]acetic acid;ethyl 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetate;6-[(E)-2-[2-(3-fluoro-4-hydroxy-5-methylphenyl)phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile;6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 159411978
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 126246378
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 137305420
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid (CID 134433750) is 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is HKJTVUPKESCNQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-9(16(22)23)25-14-10(4-3-5-13(14)24-2)6-7-12-11(8-18)15(21)20-17(26)19-12/h3-7,9H,1-2H3,(H,22,23)(H2,19,20,21,26)/b7-6+.
What are the key properties of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid?
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 373.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 134433750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).