(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide

C23H27NO3S — CID 86961651

IUPAC(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1
InChIInChI=1S/C23H27NO3S/c1-2-27-21-9-6-18(7-10-21)8-11-23(25)24-20-5-3-4-19(16-20)17-28-22-12-14-26-15-13-22/h3-11,16,22H,2,12-15,17H2,1H3,(H,24,25)/b11-8+
InChIKeyJQMNXQPRWLEYLB-DHZHZOJOSA-N
MW397.54 g/mol
LogP5.15
Rot. Bonds8

About (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide (PubChem CID 86961651) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
PubChem CID86961651
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1
InChIInChI=1S/C23H27NO3S/c1-2-27-21-9-6-18(7-10-21)8-11-23(25)24-20-5-3-4-19(16-20)17-28-22-12-14-26-15-13-22/h3-11,16,22H,2,12-15,17H2,1H3,(H,24,25)/b11-8+
InChIKeyJQMNXQPRWLEYLB-DHZHZOJOSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961739
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
N-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 5102222
1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962680
6-(diethylamino)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 86961518
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide (CID 86961651) is (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2cccc(CSC3CCOCC3)c2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
The InChIKey is JQMNXQPRWLEYLB-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-2-27-21-9-6-18(7-10-21)8-11-23(25)24-20-5-3-4-19(16-20)17-28-22-12-14-26-15-13-22/h3-11,16,22H,2,12-15,17H2,1H3,(H,24,25)/b11-8+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide has a molecular weight of 397.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).