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

C40H31N3O5S — CID 74017460

IUPACN-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H31N3O5S/c44-38(41-30-16-20-33(21-17-30)47-32-14-8-3-9-15-32)27-49-35-23-18-31(19-24-35)42-40(46)36(43-39(45)29-12-6-2-7-13-29)26-34-22-25-37(48-34)28-10-4-1-5-11-28/h1-26H,27H2,(H,41,44)(H,42,46)(H,43,45)
InChIKeyJLEGDLFPGBVQJR-UHFFFAOYSA-N
MW665.77 g/mol
LogP8.88
Rot. Bonds12

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

N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017460) has the molecular formula C40H31N3O5S and a molecular weight of 665.77 g/mol. Its IUPAC name is N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
PubChem CID74017460
Molecular FormulaC40H31N3O5S
Molecular Weight665.77 g/mol
Exact Mass665.20
IUPAC NameN-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H31N3O5S/c44-38(41-30-16-20-33(21-17-30)47-32-14-8-3-9-15-32)27-49-35-23-18-31(19-24-35)42-40(46)36(43-39(45)29-12-6-2-7-13-29)26-34-22-25-37(48-34)28-10-4-1-5-11-28/h1-26H,27H2,(H,41,44)(H,42,46)(H,43,45)
InChIKeyJLEGDLFPGBVQJR-UHFFFAOYSA-N
XLogP8.88
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017485
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-[(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-[(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-[(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-[(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-[(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
methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 74017579
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-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384668

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The InChIKey is JLEGDLFPGBVQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O5S/c44-38(41-30-16-20-33(21-17-30)47-32-14-8-3-9-15-32)27-49-35-23-18-31(19-24-35)42-40(46)36(43-39(45)29-12-6-2-7-13-29)26-34-22-25-37(48-34)28-10-4-1-5-11-28/h1-26H,27H2,(H,41,44)(H,42,46)(H,43,45).
What are the key properties of N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 665.77 g/mol, XLogP of 8.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).