N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H25ClFN3O4S — CID 22186903

IUPACN-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIInChI=1S/C31H25ClFN3O4S/c1-40-24-9-5-6-20(16-24)17-28(36-30(38)21-7-3-2-4-8-21)31(39)35-22-10-13-25(14-11-22)41-19-29(37)34-23-12-15-27(33)26(32)18-23/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-17-
InChIKeyMYXXVRSGZMYUQD-QRQIAZFYSA-N
MW590.08 g/mol
LogP6.63
Rot. Bonds10

About N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186903) has the molecular formula C31H25ClFN3O4S and a molecular weight of 590.08 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22186903
Molecular FormulaC31H25ClFN3O4S
Molecular Weight590.08 g/mol
Exact Mass589.12
IUPAC NameN-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIInChI=1S/C31H25ClFN3O4S/c1-40-24-9-5-6-20(16-24)17-28(36-30(38)21-7-3-2-4-8-21)31(39)35-22-10-13-25(14-11-22)41-19-29(37)34-23-12-15-27(33)26(32)18-23/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-17-
InChIKeyMYXXVRSGZMYUQD-QRQIAZFYSA-N
XLogP6.63
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-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)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189843
N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186940
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783425
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305708
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783238
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783429
N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309423
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674
N-[(Z)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309492
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305133

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186903) is N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MYXXVRSGZMYUQD-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H25ClFN3O4S/c1-40-24-9-5-6-20(16-24)17-28(36-30(38)21-7-3-2-4-8-21)31(39)35-22-10-13-25(14-11-22)41-19-29(37)34-23-12-15-27(33)26(32)18-23/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-17-.
What are the key properties of N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 590.08 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).