N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H27N3O3S — CID 22189624

IUPACN-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C31H27N3O3S/c1-22-10-8-9-13-24(22)20-28(34-30(36)23-11-4-2-5-12-23)31(37)33-26-16-18-27(19-17-26)38-21-29(35)32-25-14-6-3-7-15-25/h2-20H,21H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b28-20-
InChIKeyYZRSXPQARFVTIC-RRAHZORUSA-N
MW521.64 g/mol
LogP6.14
Rot. Bonds9

About N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189624) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22189624
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC NameN-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C31H27N3O3S/c1-22-10-8-9-13-24(22)20-28(34-30(36)23-11-4-2-5-12-23)31(37)33-26-16-18-27(19-17-26)38-21-29(35)32-25-14-6-3-7-15-25/h2-20H,21H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b28-20-
InChIKeyYZRSXPQARFVTIC-RRAHZORUSA-N
XLogP6.14
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189662
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189644
N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715062
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189625
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783618
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22192826
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189624) is N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YZRSXPQARFVTIC-RRAHZORUSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-22-10-8-9-13-24(22)20-28(34-30(36)23-11-4-2-5-12-23)31(37)33-26-16-18-27(19-17-26)38-21-29(35)32-25-14-6-3-7-15-25/h2-20H,21H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b28-20-.
What are the key properties of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.64 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).