(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide

C35H27ClN2O3S — CID 101196855

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)s3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H27ClN2O3S/c1-23-7-9-24(10-8-23)21-34(40)38-31-18-15-28(22-30(31)35(41)26-5-3-2-4-6-26)37-33(39)20-17-29-16-19-32(42-29)25-11-13-27(36)14-12-25/h2-20,22H,21H2,1H3,(H,37,39)(H,38,40)/b20-17+
InChIKeyPMATWCXRURBXPS-LVZFUZTISA-N
MW591.13 g/mol
LogP8.44
Rot. Bonds9

About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 101196855) has the molecular formula C35H27ClN2O3S and a molecular weight of 591.13 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID101196855
Molecular FormulaC35H27ClN2O3S
Molecular Weight591.13 g/mol
Exact Mass590.14
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)s3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H27ClN2O3S/c1-23-7-9-24(10-8-23)21-34(40)38-31-18-15-28(22-30(31)35(41)26-5-3-2-4-6-26)37-33(39)20-17-29-16-19-32(42-29)25-11-13-27(36)14-12-25/h2-20,22H,21H2,1H3,(H,37,39)(H,38,40)/b20-17+
InChIKeyPMATWCXRURBXPS-LVZFUZTISA-N
XLogP8.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
CID 11467815
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535
(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-[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
(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831
2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
CID 85061160
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
CID 10166062
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide (CID 101196855) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)s3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is PMATWCXRURBXPS-LVZFUZTISA-N. The full InChI is InChI=1S/C35H27ClN2O3S/c1-23-7-9-24(10-8-23)21-34(40)38-31-18-15-28(22-30(31)35(41)26-5-3-2-4-6-26)37-33(39)20-17-29-16-19-32(42-29)25-11-13-27(36)14-12-25/h2-20,22H,21H2,1H3,(H,37,39)(H,38,40)/b20-17+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 591.13 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 101196855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).