2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide

C22H25NO2S — CID 5102322

IUPAC2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)C=Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H25NO2S/c1-4-17(5-2)22(25)23-19-11-9-18(10-12-19)21(24)15-8-16-6-13-20(26-3)14-7-16/h6-15,17H,4-5H2,1-3H3,(H,23,25)
InChIKeyDFGWDGKUZKPEFA-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.68
Rot. Bonds8

About 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide

2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide (PubChem CID 5102322) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
PubChem CID5102322
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)C=Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H25NO2S/c1-4-17(5-2)22(25)23-19-11-9-18(10-12-19)21(24)15-8-16-6-13-20(26-3)14-7-16/h6-15,17H,4-5H2,1-3H3,(H,23,25)
InChIKeyDFGWDGKUZKPEFA-UHFFFAOYSA-N
XLogP5.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide 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)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
CID 2926145
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 2865585
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192
N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]acetamide
CID 91823894
1-cyclopropyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 162468006
4-(2-ethylbutanoylamino)-N,N-dimethylbenzamide
CID 17309176

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide (CID 5102322) is 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(C(=O)C=Cc2ccc(SC)cc2)cc1.
What is the InChIKey of 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The InChIKey is DFGWDGKUZKPEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-4-17(5-2)22(25)23-19-11-9-18(10-12-19)21(24)15-8-16-6-13-20(26-3)14-7-16/h6-15,17H,4-5H2,1-3H3,(H,23,25).
What are the key properties of 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide has a molecular weight of 367.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide is sourced from PubChem (CID 5102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).