(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C22H19N3O2S — CID 55904920

IUPAC(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCc1cc(C#N)c(NC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)s1
InChIInChI=1S/C22H19N3O2S/c1-2-20-13-17(14-23)22(28-20)25-21(26)11-8-16-6-9-19(10-7-16)27-15-18-5-3-4-12-24-18/h3-13H,2,15H2,1H3,(H,25,26)/b11-8+
InChIKeyCZAWBFAPLJBSOO-DHZHZOJOSA-N
MW389.48 g/mol
LogP4.81
Rot. Bonds7

About (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 55904920) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID55904920
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCCc1cc(C#N)c(NC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)s1
InChIInChI=1S/C22H19N3O2S/c1-2-20-13-17(14-23)22(28-20)25-21(26)11-8-16-6-9-19(10-7-16)27-15-18-5-3-4-12-24-18/h3-13H,2,15H2,1H3,(H,25,26)/b11-8+
InChIKeyCZAWBFAPLJBSOO-DHZHZOJOSA-N
XLogP4.81
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
CID 55864279
(E)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546294
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
(E)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 98867836
N,2-dimethyl-3-[[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 55677426
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55887105
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 56534468

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 55904920) is (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is CCc1cc(C#N)c(NC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)s1.
What is the InChIKey of (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is CZAWBFAPLJBSOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-20-13-17(14-23)22(28-20)25-21(26)11-8-16-6-9-19(10-7-16)27-15-18-5-3-4-12-24-18/h3-13H,2,15H2,1H3,(H,25,26)/b11-8+.
What are the key properties of (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 389.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55904920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).