6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C15H13N3O3S — CID 134433772

IUPAC6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1O
InChIInChI=1S/C15H13N3O3S/c1-2-21-12-5-3-4-9(13(12)19)6-7-11-10(8-16)14(20)18-15(22)17-11/h3-7,19H,2H2,1H3,(H2,17,18,20,22)/b7-6+
InChIKeyCBACXYZNRBCNBS-VOTSOKGWSA-N
MW315.35 g/mol
LogP2.58
Rot. Bonds4

About 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134433772) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID134433772
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1O
InChIInChI=1S/C15H13N3O3S/c1-2-21-12-5-3-4-9(13(12)19)6-7-11-10(8-16)14(20)18-15(22)17-11/h3-7,19H,2H2,1H3,(H2,17,18,20,22)/b7-6+
InChIKeyCBACXYZNRBCNBS-VOTSOKGWSA-N
XLogP2.58
TPSA101.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
CID 134433758
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
6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433649
2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 134433664
2-ethoxy-6-(2-nitroethenyl)phenol
CID 2758749
2,6-diethoxybenzonitrile
CID 3018118
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 897607
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-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134433772) is 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CCOc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1O.
What is the InChIKey of 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is CBACXYZNRBCNBS-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-12-5-3-4-9(13(12)19)6-7-11-10(8-16)14(20)18-15(22)17-11/h3-7,19H,2H2,1H3,(H2,17,18,20,22)/b7-6+.
What are the key properties of 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134433772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).