N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H32IN3O4S — CID 22187430

IUPACN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(I)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H32IN3O4S/c1-2-46-32-21-13-26(14-22-32)25-34(42-36(43)28-11-7-4-8-12-28)37(44)40-31-19-23-33(24-20-31)47-35(27-9-5-3-6-10-27)38(45)41-30-17-15-29(39)16-18-30/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-
InChIKeyCGDPSDYZGZUMLX-NQUVTRGKSA-N
MW753.66 g/mol
LogP8.57
Rot. Bonds12

About N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187430) has the molecular formula C38H32IN3O4S and a molecular weight of 753.66 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187430
Molecular FormulaC38H32IN3O4S
Molecular Weight753.66 g/mol
Exact Mass753.12
IUPAC NameN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(I)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H32IN3O4S/c1-2-46-32-21-13-26(14-22-32)25-34(42-36(43)28-11-7-4-8-12-28)37(44)40-31-19-23-33(24-20-31)47-35(27-9-5-3-6-10-27)38(45)41-30-17-15-29(39)16-18-30/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-
InChIKeyCGDPSDYZGZUMLX-NQUVTRGKSA-N
XLogP8.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.66
LogP ≤ 58.57
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

N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187405
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187419
N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189955
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187427
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191005
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22192734
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22190800
N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187417
N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310147
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186596

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187430) is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(I)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CGDPSDYZGZUMLX-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H32IN3O4S/c1-2-46-32-21-13-26(14-22-32)25-34(42-36(43)28-11-7-4-8-12-28)37(44)40-31-19-23-33(24-20-31)47-35(27-9-5-3-6-10-27)38(45)41-30-17-15-29(39)16-18-30/h3-25,35H,2H2,1H3,(H,40,44)(H,41,45)(H,42,43)/b34-25-.
What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 753.66 g/mol, XLogP of 8.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).