(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide

C28H26N2O3S — CID 23096670

IUPAC(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C=C/c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C28H26N2O3S/c1-19(2)21-9-13-23(14-10-21)30-27(32)18-25(28(30)33)34-24-15-11-22(12-16-24)29-26(31)17-8-20-6-4-3-5-7-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)/b17-8+
InChIKeyOTIWKAMOKZOTGT-CAOOACKPSA-N
MW470.59 g/mol
LogP5.89
Rot. Bonds7

About (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 23096670) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID23096670
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C=C/c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C28H26N2O3S/c1-19(2)21-9-13-23(14-10-21)30-27(32)18-25(28(30)33)34-24-15-11-22(12-16-24)29-26(31)17-8-20-6-4-3-5-7-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)/b17-8+
InChIKeyOTIWKAMOKZOTGT-CAOOACKPSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22779335
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
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-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692
N-[(Z)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 23096670) is (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide is CC(C)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C=C/c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is OTIWKAMOKZOTGT-CAOOACKPSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-19(2)21-9-13-23(14-10-21)30-27(32)18-25(28(30)33)34-24-15-11-22(12-16-24)29-26(31)17-8-20-6-4-3-5-7-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)/b17-8+.
What are the key properties of (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 470.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 23096670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).