(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide

C14H14N2O3S — CID 135506539

IUPAC(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(N)=S)cc(OC)c1O
InChIInChI=1S/C14H14N2O3S/c1-18-11-6-9(7-12(19-2)13(11)17)4-3-5-10(8-15)14(16)20/h3-7,17H,1-2H3,(H2,16,20)/b4-3+,10-5+
InChIKeyYBDHOZRNNZWDNV-COBAKMAKSA-N
MW290.34 g/mol
LogP2.16
Rot. Bonds5

About (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide

(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide (PubChem CID 135506539) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
PubChem CID135506539
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(N)=S)cc(OC)c1O
InChIInChI=1S/C14H14N2O3S/c1-18-11-6-9(7-12(19-2)13(11)17)4-3-5-10(8-15)14(16)20/h3-7,17H,1-2H3,(H2,16,20)/b4-3+,10-5+
InChIKeyYBDHOZRNNZWDNV-COBAKMAKSA-N
XLogP2.16
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide with MolForge

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Related Compounds

2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
CID 74258795
N-[1-cyano-4-(4-hydroxy-3,5-dimethoxyphenyl)buta-1,3-dienyl]ethanethioamide
CID 173160940
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
CID 135716291
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
CID 143111877
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide?
The IUPAC name of (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide (CID 135506539) is (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide.
What is the SMILES notation for (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide?
The canonical SMILES for (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide is COc1cc(/C=C/C=C(\C#N)C(N)=S)cc(OC)c1O.
What is the InChIKey of (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide?
The InChIKey is YBDHOZRNNZWDNV-COBAKMAKSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-18-11-6-9(7-12(19-2)13(11)17)4-3-5-10(8-15)14(16)20/h3-7,17H,1-2H3,(H2,16,20)/b4-3+,10-5+.
What are the key properties of (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide?
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide has a molecular weight of 290.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide is sourced from PubChem (CID 135506539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).