N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide

C24H24N4O3S — CID 69101279

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
SMILESCN(C)C1CC(=O)N(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1=O
InChIInChI=1S/C24H24N4O3S/c1-27(2)20-13-22(29)28(24(20)31)14-15-5-7-16(8-6-15)23(30)26-19-12-17(9-10-18(19)25)21-4-3-11-32-21/h3-12,20H,13-14,25H2,1-2H3,(H,26,30)
InChIKeyGKRZXSSRYAAWKB-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.44
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide (PubChem CID 69101279) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
PubChem CID69101279
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
SMILESCN(C)C1CC(=O)N(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1=O
InChIInChI=1S/C24H24N4O3S/c1-27(2)20-13-22(29)28(24(20)31)14-15-5-7-16(8-6-15)23(30)26-19-12-17(9-10-18(19)25)21-4-3-11-32-21/h3-12,20H,13-14,25H2,1-2H3,(H,26,30)
InChIKeyGKRZXSSRYAAWKB-UHFFFAOYSA-N
XLogP3.44
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide (CID 69101279) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide is CN(C)C1CC(=O)N(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1=O.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide?
The InChIKey is GKRZXSSRYAAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27(2)20-13-22(29)28(24(20)31)14-15-5-7-16(8-6-15)23(30)26-19-12-17(9-10-18(19)25)21-4-3-11-32-21/h3-12,20H,13-14,25H2,1-2H3,(H,26,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 69101279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).