(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide

C36H30N2O5S2 — CID 11467815

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(S(C)(=O)=O)cc4)cs3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O5S2/c1-24-8-10-25(11-9-24)20-35(40)38-33-18-14-29(22-32(33)36(41)27-6-4-3-5-7-27)37-34(39)19-15-30-21-28(23-44-30)26-12-16-31(17-13-26)45(2,42)43/h3-19,21-23H,20H2,1-2H3,(H,37,39)(H,38,40)/b19-15+
InChIKeyXIRONSNHFSJDJB-XDJHFCHBSA-N
MW634.78 g/mol
LogP7.19
Rot. Bonds10

About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 11467815) has the molecular formula C36H30N2O5S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
PubChem CID11467815
Molecular FormulaC36H30N2O5S2
Molecular Weight634.78 g/mol
Exact Mass634.16
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(S(C)(=O)=O)cc4)cs3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O5S2/c1-24-8-10-25(11-9-24)20-35(40)38-33-18-14-29(22-32(33)36(41)27-6-4-3-5-7-27)37-34(39)19-15-30-21-28(23-44-30)26-12-16-31(17-13-26)45(2,42)43/h3-19,21-23H,20H2,1-2H3,(H,37,39)(H,38,40)/b19-15+
InChIKeyXIRONSNHFSJDJB-XDJHFCHBSA-N
XLogP7.19
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]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)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 101196855
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 11763380
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535
N-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-2-oxoethyl]heptadecanamide
CID 10283110
N-[2-benzoyl-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11214428
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
CID 10166062
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
N-(3-benzoyl-4-bromophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285923
N-(4-benzoyl-3-phenylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285888

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide (CID 11467815) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(S(C)(=O)=O)cc4)cs3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is XIRONSNHFSJDJB-XDJHFCHBSA-N. The full InChI is InChI=1S/C36H30N2O5S2/c1-24-8-10-25(11-9-24)20-35(40)38-33-18-14-29(22-32(33)36(41)27-6-4-3-5-7-27)37-34(39)19-15-30-21-28(23-44-30)26-12-16-31(17-13-26)45(2,42)43/h3-19,21-23H,20H2,1-2H3,(H,37,39)(H,38,40)/b19-15+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 634.78 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 11467815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).