N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H33N3O4S — CID 22186988

IUPACN-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)c1
InChIInChI=1S/C38H33N3O4S/c1-26-12-9-10-19-33(26)40-38(44)35(28-14-5-3-6-15-28)46-32-22-20-30(21-23-32)39-37(43)34(25-27-13-11-18-31(24-27)45-2)41-36(42)29-16-7-4-8-17-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyVAGKPEKFLSTNAR-NQUVTRGKSA-N
MW627.77 g/mol
LogP7.89
Rot. Bonds11

About N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186988) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22186988
Molecular FormulaC38H33N3O4S
Molecular Weight627.77 g/mol
Exact Mass627.22
IUPAC NameN-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)c1
InChIInChI=1S/C38H33N3O4S/c1-26-12-9-10-19-33(26)40-38(44)35(28-14-5-3-6-15-28)46-32-22-20-30(21-23-32)39-37(43)34(25-27-13-11-18-31(24-27)45-2)41-36(42)29-16-7-4-8-17-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyVAGKPEKFLSTNAR-NQUVTRGKSA-N
XLogP7.89
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-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-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186982
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186568
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187012
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187024
N-[(Z)-3-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187000
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186972
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190138
5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22187031
N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309567
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186966
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188248
N-[(Z)-3-[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186844

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22186988) is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VAGKPEKFLSTNAR-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-26-12-9-10-19-33(26)40-38(44)35(28-14-5-3-6-15-28)46-32-22-20-30(21-23-32)39-37(43)34(25-27-13-11-18-31(24-27)45-2)41-36(42)29-16-7-4-8-17-29/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-.
What are the key properties of N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 627.77 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).