N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H25ClFN5O4S — CID 19713469

IUPACN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C33H25ClFN5O4S/c34-26-12-7-13-27(35)25(26)18-28(37-32(43)21-8-3-1-4-9-21)33(44)36-22-14-16-24(17-15-22)45-20-30(41)38-29-19-31(42)40(39-29)23-10-5-2-6-11-23/h1-18H,19-20H2,(H,36,44)(H,37,43)(H,38,39,41)/b28-18-
InChIKeyGLYKCMPHNXZUNH-VEILYXNESA-N
MW642.11 g/mol
LogP5.85
Rot. Bonds9

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713469) has the molecular formula C33H25ClFN5O4S and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19713469
Molecular FormulaC33H25ClFN5O4S
Molecular Weight642.11 g/mol
Exact Mass641.13
IUPAC NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C33H25ClFN5O4S/c34-26-12-7-13-27(35)25(26)18-28(37-32(43)21-8-3-1-4-9-21)33(44)36-22-14-16-24(17-15-22)45-20-30(41)38-29-19-31(42)40(39-29)23-10-5-2-6-11-23/h1-18H,19-20H2,(H,36,44)(H,37,43)(H,38,39,41)/b28-18-
InChIKeyGLYKCMPHNXZUNH-VEILYXNESA-N
XLogP5.85
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide 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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714267
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383801
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319113
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383788
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193508
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305133
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783207
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320625

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713469) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is GLYKCMPHNXZUNH-VEILYXNESA-N. The full InChI is InChI=1S/C33H25ClFN5O4S/c34-26-12-7-13-27(35)25(26)18-28(37-32(43)21-8-3-1-4-9-21)33(44)36-22-14-16-24(17-15-22)45-20-30(41)38-29-19-31(42)40(39-29)23-10-5-2-6-11-23/h1-18H,19-20H2,(H,36,44)(H,37,43)(H,38,39,41)/b28-18-.
What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 642.11 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).