N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C26H26N2O3S — CID 22781995

IUPACN-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-31-24-12-8-7-11-23(24)28-26(30)19(2)32-22-16-14-21(15-17-22)27-25(29)18-13-20-9-5-4-6-10-20/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30)/b18-13+
InChIKeyVEKZSKWRBVYYTI-QGOAFFKASA-N
MW446.57 g/mol
LogP5.86
Rot. Bonds9

About N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 22781995) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID22781995
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-31-24-12-8-7-11-23(24)28-26(30)19(2)32-22-16-14-21(15-17-22)27-25(29)18-13-20-9-5-4-6-10-20/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30)/b18-13+
InChIKeyVEKZSKWRBVYYTI-QGOAFFKASA-N
XLogP5.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide 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

N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
(2R)-N-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 42583664
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809
N-(2-ethoxyphenyl)-2-(2-methylphenyl)sulfanylpropanamide
CID 60561490
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533
(E)-N-(2-ethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552249
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 22781995) is N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is CCOc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is VEKZSKWRBVYYTI-QGOAFFKASA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-31-24-12-8-7-11-23(24)28-26(30)19(2)32-22-16-14-21(15-17-22)27-25(29)18-13-20-9-5-4-6-10-20/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30)/b18-13+.
What are the key properties of N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 446.57 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 22781995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).