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

C34H26IN3O4S — CID 74017508

IUPACN-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-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(I)cc1
InChIInChI=1S/C34H26IN3O4S/c35-25-11-13-26(14-12-25)36-32(39)22-43-29-18-15-27(16-19-29)37-34(41)30(38-33(40)24-9-5-2-6-10-24)21-28-17-20-31(42-28)23-7-3-1-4-8-23/h1-21H,22H2,(H,36,39)(H,37,41)(H,38,40)
InChIKeyDFZPXMNTXKHZQS-UHFFFAOYSA-N
MW699.57 g/mol
LogP7.69
Rot. Bonds10

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

N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017508) has the molecular formula C34H26IN3O4S and a molecular weight of 699.57 g/mol. Its IUPAC name is N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
PubChem CID74017508
Molecular FormulaC34H26IN3O4S
Molecular Weight699.57 g/mol
Exact Mass699.07
IUPAC NameN-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-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(I)cc1
InChIInChI=1S/C34H26IN3O4S/c35-25-11-13-26(14-12-25)36-32(39)22-43-29-18-15-27(16-19-29)37-34(41)30(38-33(40)24-9-5-2-6-10-24)21-28-17-20-31(42-28)23-7-3-1-4-8-23/h1-21H,22H2,(H,36,39)(H,37,41)(H,38,40)
InChIKeyDFZPXMNTXKHZQS-UHFFFAOYSA-N
XLogP7.69
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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
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-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017507

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 74017508) is N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-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(I)cc1.
What is the InChIKey of N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
The InChIKey is DFZPXMNTXKHZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26IN3O4S/c35-25-11-13-26(14-12-25)36-32(39)22-43-29-18-15-27(16-19-29)37-34(41)30(38-33(40)24-9-5-2-6-10-24)21-28-17-20-31(42-28)23-7-3-1-4-8-23/h1-21H,22H2,(H,36,39)(H,37,41)(H,38,40).
What are the key properties of N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?
N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 699.57 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).