N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C34H26N2O4S — CID 74017485

IUPACN-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C34H26N2O4S/c37-31(24-10-4-1-5-11-24)23-41-29-19-16-27(17-20-29)35-34(39)30(36-33(38)26-14-8-3-9-15-26)22-28-18-21-32(40-28)25-12-6-2-7-13-25/h1-22H,23H2,(H,35,39)(H,36,38)
InChIKeyJUAFDCYJTMSQJR-UHFFFAOYSA-N
MW558.66 g/mol
LogP7.33
Rot. Bonds10

About N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017485) has the molecular formula C34H26N2O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
PubChem CID74017485
Molecular FormulaC34H26N2O4S
Molecular Weight558.66 g/mol
Exact Mass558.16
IUPAC NameN-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C34H26N2O4S/c37-31(24-10-4-1-5-11-24)23-41-29-19-16-27(17-20-29)35-34(39)30(36-33(38)26-14-8-3-9-15-26)22-28-18-21-32(40-28)25-12-6-2-7-13-25/h1-22H,23H2,(H,35,39)(H,36,38)
InChIKeyJUAFDCYJTMSQJR-UHFFFAOYSA-N
XLogP7.33
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017508
4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 74017504
N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017460
N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101693
N-[(E)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101699
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19058887
N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017520
N-[(E)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenyl-2H-pyrrol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101712
N-[3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017507
N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 19058997
N-[(Z)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 19058931
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783498

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 74017485) is N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The InChIKey is JUAFDCYJTMSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O4S/c37-31(24-10-4-1-5-11-24)23-41-29-19-16-27(17-20-29)35-34(39)30(36-33(38)26-14-8-3-9-15-26)22-28-18-21-32(40-28)25-12-6-2-7-13-25/h1-22H,23H2,(H,35,39)(H,36,38).
What are the key properties of N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 558.66 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).