N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30N2O4S — CID 22783450

IUPACN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H30N2O4S/c1-3-39-31-12-8-7-11-26(31)21-29(35-32(37)25-9-5-4-6-10-25)33(38)34-27-17-19-28(20-18-27)40-22-30(36)24-15-13-23(2)14-16-24/h4-21H,3,22H2,1-2H3,(H,34,38)(H,35,37)/b29-21-
InChIKeyRXFJMWLCFIKHMU-ANYBSYGZSA-N
MW550.68 g/mol
LogP6.78
Rot. Bonds11

About N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783450) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783450
Molecular FormulaC33H30N2O4S
Molecular Weight550.68 g/mol
Exact Mass550.19
IUPAC NameN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H30N2O4S/c1-3-39-31-12-8-7-11-26(31)21-29(35-32(37)25-9-5-4-6-10-25)33(38)34-27-17-19-28(20-18-27)40-22-30(36)24-15-13-23(2)14-16-24/h4-21H,3,22H2,1-2H3,(H,34,38)(H,35,37)/b29-21-
InChIKeyRXFJMWLCFIKHMU-ANYBSYGZSA-N
XLogP6.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783446
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187136
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187128
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301374

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783450) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RXFJMWLCFIKHMU-ANYBSYGZSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-3-39-31-12-8-7-11-26(31)21-29(35-32(37)25-9-5-4-6-10-25)33(38)34-27-17-19-28(20-18-27)40-22-30(36)24-15-13-23(2)14-16-24/h4-21H,3,22H2,1-2H3,(H,34,38)(H,35,37)/b29-21-.
What are the key properties of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).