N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C32H27N3O4S2 — CID 21170935

IUPACN-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C32H27N3O4S2/c1-20-7-6-8-21(2)29(20)35-28(36)18-27(32(35)39)41-25-13-11-24(12-14-25)33-31(38)26(17-22-15-16-40-19-22)34-30(37)23-9-4-3-5-10-23/h3-17,19,27H,18H2,1-2H3,(H,33,38)(H,34,37)/b26-17-
InChIKeyZYYKXLNRBNTORY-ONUIUJJFSA-N
MW581.72 g/mol
LogP6.20
Rot. Bonds8

About N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 21170935) has the molecular formula C32H27N3O4S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID21170935
Molecular FormulaC32H27N3O4S2
Molecular Weight581.72 g/mol
Exact Mass581.14
IUPAC NameN-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C32H27N3O4S2/c1-20-7-6-8-21(2)29(20)35-28(36)18-27(32(35)39)41-25-13-11-24(12-14-25)33-31(38)26(17-22-15-16-40-19-22)34-30(37)23-9-4-3-5-10-23/h3-17,19,27H,18H2,1-2H3,(H,33,38)(H,34,37)/b26-17-
InChIKeyZYYKXLNRBNTORY-ONUIUJJFSA-N
XLogP6.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 21171144
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172386
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)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172327
N-[(Z)-3-[4-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172714
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-(3-chlorophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171485
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-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 21173236
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 18893590
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172380

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 21170935) is N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZYYKXLNRBNTORY-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H27N3O4S2/c1-20-7-6-8-21(2)29(20)35-28(36)18-27(32(35)39)41-25-13-11-24(12-14-25)33-31(38)26(17-22-15-16-40-19-22)34-30(37)23-9-4-3-5-10-23/h3-17,19,27H,18H2,1-2H3,(H,33,38)(H,34,37)/b26-17-.
What are the key properties of N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21170935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).