N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H28IN3O5S — CID 21173135

IUPACN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(I)cc4)C3=O)cc2)cc1
InChIInChI=1S/C34H28IN3O5S/c1-2-43-27-16-8-22(9-17-27)20-29(37-32(40)23-6-4-3-5-7-23)33(41)36-25-12-18-28(19-13-25)44-30-21-31(39)38(34(30)42)26-14-10-24(35)11-15-26/h3-20,30H,2,21H2,1H3,(H,36,41)(H,37,40)/b29-20-
InChIKeyMVLPTAZCRMNMDG-BRPDVVIDSA-N
MW717.59 g/mol
LogP6.52
Rot. Bonds10

About N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21173135) has the molecular formula C34H28IN3O5S and a molecular weight of 717.59 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21173135
Molecular FormulaC34H28IN3O5S
Molecular Weight717.59 g/mol
Exact Mass717.08
IUPAC NameN-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(I)cc4)C3=O)cc2)cc1
InChIInChI=1S/C34H28IN3O5S/c1-2-43-27-16-8-22(9-17-27)20-29(37-32(40)23-6-4-3-5-7-23)33(41)36-25-12-18-28(19-13-25)44-30-21-31(39)38(34(30)42)26-14-10-24(35)11-15-26/h3-20,30H,2,21H2,1H3,(H,36,41)(H,37,40)/b29-20-
InChIKeyMVLPTAZCRMNMDG-BRPDVVIDSA-N
XLogP6.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172679
N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 21173236
N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173144
N-[(Z)-3-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21171580
N-[(Z)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374
N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 99679201
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173077
N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19057716
4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21171697
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21171284
N-[(Z)-1-(4-methylphenyl)-3-[4-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171639
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172354

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21173135) is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(I)cc4)C3=O)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MVLPTAZCRMNMDG-BRPDVVIDSA-N. The full InChI is InChI=1S/C34H28IN3O5S/c1-2-43-27-16-8-22(9-17-27)20-29(37-32(40)23-6-4-3-5-7-23)33(41)36-25-12-18-28(19-13-25)44-30-21-31(39)38(34(30)42)26-14-10-24(35)11-15-26/h3-20,30H,2,21H2,1H3,(H,36,41)(H,37,40)/b29-20-.
What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 717.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21173135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).