N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

C34H26N2O3S — CID 19301486

IUPACN-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccccc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C34H26N2O3S/c37-32(25-12-3-1-4-13-25)23-40-29-19-10-18-28(22-29)35-34(39)31(36-33(38)26-14-5-2-6-15-26)21-27-17-9-16-24-11-7-8-20-30(24)27/h1-22H,23H2,(H,35,39)(H,36,38)/b31-21-
InChIKeyXNSGDASSWGHWEQ-YQYKVWLJSA-N
MW542.66 g/mol
LogP7.22
Rot. Bonds9

About N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (PubChem CID 19301486) has the molecular formula C34H26N2O3S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
PubChem CID19301486
Molecular FormulaC34H26N2O3S
Molecular Weight542.66 g/mol
Exact Mass542.17
IUPAC NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccccc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C34H26N2O3S/c37-32(25-12-3-1-4-13-25)23-40-29-19-10-18-28(22-29)35-34(39)31(36-33(38)26-14-5-2-6-15-26)21-27-17-9-16-24-11-7-8-20-30(24)27/h1-22H,23H2,(H,35,39)(H,36,38)/b31-21-
InChIKeyXNSGDASSWGHWEQ-YQYKVWLJSA-N
XLogP7.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.22
H-Bond Donors ≤ 52
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)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301496
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19300715
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311429
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(Z)-3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 92910310
N-[3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2836680
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320561
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188371

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (CID 19301486) is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccccc2)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The InChIKey is XNSGDASSWGHWEQ-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H26N2O3S/c37-32(25-12-3-1-4-13-25)23-40-29-19-10-18-28(22-29)35-34(39)31(36-33(38)26-14-5-2-6-15-26)21-27-17-9-16-24-11-7-8-20-30(24)27/h1-22H,23H2,(H,35,39)(H,36,38)/b31-21-.
What are the key properties of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).