N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide

C24H21N3O3S — CID 110591952

IUPACN-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C24H21N3O3S/c1-14-6-4-7-19(15(14)2)26-22-21(20-8-5-13-31-20)23(29)27(24(22)30)18-11-9-17(10-12-18)25-16(3)28/h4-13,26H,1-3H3,(H,25,28)
InChIKeyMFHNIFBPDXWADQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.72
Rot. Bonds5

About N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide (PubChem CID 110591952) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
PubChem CID110591952
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C24H21N3O3S/c1-14-6-4-7-19(15(14)2)26-22-21(20-8-5-13-31-20)23(29)27(24(22)30)18-11-9-17(10-12-18)25-16(3)28/h4-13,26H,1-3H3,(H,25,28)
InChIKeyMFHNIFBPDXWADQ-UHFFFAOYSA-N
XLogP4.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110589660
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590417
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110590386
3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591468

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide (CID 110591952) is N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The InChIKey is MFHNIFBPDXWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-14-6-4-7-19(15(14)2)26-22-21(20-8-5-13-31-20)23(29)27(24(22)30)18-11-9-17(10-12-18)25-16(3)28/h4-13,26H,1-3H3,(H,25,28).
What are the key properties of N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 431.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110591952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).