N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C35H28N2O2S — CID 19300796

IUPACN-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C35H28N2O2S/c38-34(30-15-8-3-9-16-30)37-33(23-26-19-21-29(22-20-26)28-13-6-2-7-14-28)35(39)36-31-17-10-18-32(24-31)40-25-27-11-4-1-5-12-27/h1-24H,25H2,(H,36,39)(H,37,38)/b33-23+
InChIKeyXXWIGILPTYZKLB-GZZLJNBRSA-N
MW540.69 g/mol
LogP8.06
Rot. Bonds9

About N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19300796) has the molecular formula C35H28N2O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19300796
Molecular FormulaC35H28N2O2S
Molecular Weight540.69 g/mol
Exact Mass540.19
IUPAC NameN-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C35H28N2O2S/c38-34(30-15-8-3-9-16-30)37-33(23-26-19-21-29(22-20-26)28-13-6-2-7-14-28)35(39)36-31-17-10-18-32(24-31)40-25-27-11-4-1-5-12-27/h1-24H,25H2,(H,36,39)(H,37,38)/b33-23+
InChIKeyXXWIGILPTYZKLB-GZZLJNBRSA-N
XLogP8.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300314
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312618
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300882
2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
N-[(Z)-3-(3-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301026
3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312564
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320876
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19301567
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19300796) is N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is XXWIGILPTYZKLB-GZZLJNBRSA-N. The full InChI is InChI=1S/C35H28N2O2S/c38-34(30-15-8-3-9-16-30)37-33(23-26-19-21-29(22-20-26)28-13-6-2-7-14-28)35(39)36-31-17-10-18-32(24-31)40-25-27-11-4-1-5-12-27/h1-24H,25H2,(H,36,39)(H,37,38)/b33-23+.
What are the key properties of N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 540.69 g/mol, XLogP of 8.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).