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

C37H31N3O4S — CID 19308979

IUPACN-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H31N3O4S/c1-44-31-22-20-26(21-23-31)24-33(40-35(41)28-14-7-3-8-15-28)36(42)39-30-18-11-19-32(25-30)45-34(27-12-5-2-6-13-27)37(43)38-29-16-9-4-10-17-29/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24+
InChIKeyXKWXYLFHKWMLQR-IWBSIUBASA-N
MW613.74 g/mol
LogP7.58
Rot. Bonds11

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

N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308979) has the molecular formula C37H31N3O4S and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19308979
Molecular FormulaC37H31N3O4S
Molecular Weight613.74 g/mol
Exact Mass613.20
IUPAC NameN-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H31N3O4S/c1-44-31-22-20-26(21-23-31)24-33(40-35(41)28-14-7-3-8-15-28)36(42)39-30-18-11-19-32(25-30)45-34(27-12-5-2-6-13-27)37(43)38-29-16-9-4-10-17-29/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24+
InChIKeyXKWXYLFHKWMLQR-IWBSIUBASA-N
XLogP7.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-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-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319940
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309017
N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304985
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308403
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310172
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312477
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310169
3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 19309045
N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314780
3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
CID 19309034
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306717

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308979) is N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XKWXYLFHKWMLQR-IWBSIUBASA-N. The full InChI is InChI=1S/C37H31N3O4S/c1-44-31-22-20-26(21-23-31)24-33(40-35(41)28-14-7-3-8-15-28)36(42)39-30-18-11-19-32(25-30)45-34(27-12-5-2-6-13-27)37(43)38-29-16-9-4-10-17-29/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24+.
What are the key properties of N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.74 g/mol, XLogP of 7.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).