4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C35H28N4O5S — CID 74017504

IUPAC4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N4O5S/c36-33(41)24-11-13-26(14-12-24)37-32(40)22-45-29-18-15-27(16-19-29)38-35(43)30(39-34(42)25-9-5-2-6-10-25)21-28-17-20-31(44-28)23-7-3-1-4-8-23/h1-21H,22H2,(H2,36,41)(H,37,40)(H,38,43)(H,39,42)
InChIKeyMEPYPWBRXJCCNB-UHFFFAOYSA-N
MW616.70 g/mol
LogP6.19
Rot. Bonds11

About 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 74017504) has the molecular formula C35H28N4O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID74017504
Molecular FormulaC35H28N4O5S
Molecular Weight616.70 g/mol
Exact Mass616.18
IUPAC Name4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N4O5S/c36-33(41)24-11-13-26(14-12-24)37-32(40)22-45-29-18-15-27(16-19-29)38-35(43)30(39-34(42)25-9-5-2-6-10-25)21-28-17-20-31(44-28)23-7-3-1-4-8-23/h1-21H,22H2,(H2,36,41)(H,37,40)(H,38,43)(H,39,42)
InChIKeyMEPYPWBRXJCCNB-UHFFFAOYSA-N
XLogP6.19
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 56.19
H-Bond Donors ≤ 54
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
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-[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-[(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-[(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)-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
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 74017504) is 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is MEPYPWBRXJCCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O5S/c36-33(41)24-11-13-26(14-12-24)37-32(40)22-45-29-18-15-27(16-19-29)38-35(43)30(39-34(42)25-9-5-2-6-10-25)21-28-17-20-31(44-28)23-7-3-1-4-8-23/h1-21H,22H2,(H2,36,41)(H,37,40)(H,38,43)(H,39,42).
What are the key properties of 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 616.70 g/mol, XLogP of 6.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 74017504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).