N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H31Cl2N3O4S — CID 19306941

IUPACN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H31Cl2N3O4S/c1-3-31(34(42)38-28-15-8-9-16-30(28)43-4-2)44-26-14-10-13-25(21-26)37-33(41)29(19-23-17-18-24(35)20-27(23)36)39-32(40)22-11-6-5-7-12-22/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+
InChIKeyLUPZNURSYFFYML-VUTHCHCSSA-N
MW648.61 g/mol
LogP8.31
Rot. Bonds12

About N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306941) has the molecular formula C34H31Cl2N3O4S and a molecular weight of 648.61 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306941
Molecular FormulaC34H31Cl2N3O4S
Molecular Weight648.61 g/mol
Exact Mass647.14
IUPAC NameN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H31Cl2N3O4S/c1-3-31(34(42)38-28-15-8-9-16-30(28)43-4-2)44-26-14-10-13-25(21-26)37-33(41)29(19-23-17-18-24(35)20-27(23)36)39-32(40)22-11-6-5-7-12-22/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+
InChIKeyLUPZNURSYFFYML-VUTHCHCSSA-N
XLogP8.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306932
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309778
N-[(E)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306920
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308381
N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309772
N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309799
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305458
N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306662
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305745
N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310406
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307795

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306941) is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LUPZNURSYFFYML-VUTHCHCSSA-N. The full InChI is InChI=1S/C34H31Cl2N3O4S/c1-3-31(34(42)38-28-15-8-9-16-30(28)43-4-2)44-26-14-10-13-25(21-26)37-33(41)29(19-23-17-18-24(35)20-27(23)36)39-32(40)22-11-6-5-7-12-22/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b29-19+.
What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.61 g/mol, XLogP of 8.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).