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

C18H15N3O5S — CID 134433758

IUPAC2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
SMILESN#Cc1c(/C=C/c2cccc(OC3CC3)c2OCC(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H15N3O5S/c19-8-12-13(20-18(27)21-17(12)24)7-4-10-2-1-3-14(26-11-5-6-11)16(10)25-9-15(22)23/h1-4,7,11H,5-6,9H2,(H,22,23)(H2,20,21,24,27)/b7-4+
InChIKeyLCLWMNSFJFEFFT-QPJJXVBHSA-N
MW385.40 g/mol
LogP2.48
Rot. Bonds7

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

2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid (PubChem CID 134433758) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
PubChem CID134433758
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
SMILESN#Cc1c(/C=C/c2cccc(OC3CC3)c2OCC(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H15N3O5S/c19-8-12-13(20-18(27)21-17(12)24)7-4-10-2-1-3-14(26-11-5-6-11)16(10)25-9-15(22)23/h1-4,7,11H,5-6,9H2,(H,22,23)(H2,20,21,24,27)/b7-4+
InChIKeyLCLWMNSFJFEFFT-QPJJXVBHSA-N
XLogP2.48
TPSA128.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.48
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-cyclopropyloxyphenoxy]acetic acid with MolForge

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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
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 134433750
6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433772
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
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-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 137305420
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
2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126217439
2-[2-ethoxy-6-(3-hydroxyprop-1-enyl)phenoxy]acetic acid
CID 169454343
2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 167802517
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589

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-cyclopropyloxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid (CID 134433758) is 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid is N#Cc1c(/C=C/c2cccc(OC3CC3)c2OCC(=O)O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid?
The InChIKey is LCLWMNSFJFEFFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15N3O5S/c19-8-12-13(20-18(27)21-17(12)24)7-4-10-2-1-3-14(26-11-5-6-11)16(10)25-9-15(22)23/h1-4,7,11H,5-6,9H2,(H,22,23)(H2,20,21,24,27)/b7-4+.
What are the key properties of 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid?
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid has a molecular weight of 385.40 g/mol, XLogP of 2.48, 7 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-cyclopropyloxyphenoxy]acetic acid is sourced from PubChem (CID 134433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).