(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide

C19H18N2O4S — CID 6447934

IUPAC(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIInChI=1S/C19H18N2O4S/c1-2-25-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-26-16-5-3-15(22)4-6-16/h3-9,22-23H,2,11H2,1H3,(H2,21,24)/b13-7+
InChIKeyYMONKAACCNVIKX-NTUHNPAUSA-N
MW370.43 g/mol
LogP3.18
Rot. Bonds7

About (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide (PubChem CID 6447934) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
PubChem CID6447934
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIInChI=1S/C19H18N2O4S/c1-2-25-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-26-16-5-3-15(22)4-6-16/h3-9,22-23H,2,11H2,1H3,(H2,21,24)/b13-7+
InChIKeyYMONKAACCNVIKX-NTUHNPAUSA-N
XLogP3.18
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
CID 6447933
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241534
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3879516
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide (CID 6447934) is (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
The InChIKey is YMONKAACCNVIKX-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-2-25-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-26-16-5-3-15(22)4-6-16/h3-9,22-23H,2,11H2,1H3,(H2,21,24)/b13-7+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide has a molecular weight of 370.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 6447934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).