N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide

C26H22N2O3S — CID 110563429

IUPACN-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-8-7-11-22(17(16)2)28-25(30)23(19-12-14-20(15-13-19)27-18(3)29)24(26(28)31)32-21-9-5-4-6-10-21/h4-15H,1-3H3,(H,27,29)
InChIKeyXNVAVLBGJFFPEC-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide

N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110563429) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
PubChem CID110563429
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC NameN-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-8-7-11-22(17(16)2)28-25(30)23(19-12-14-20(15-13-19)27-18(3)29)24(26(28)31)32-21-9-5-4-6-10-21/h4-15H,1-3H3,(H,27,29)
InChIKeyXNVAVLBGJFFPEC-UHFFFAOYSA-N
XLogP5.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563432
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
3-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571332
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
N-[4-[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110583591
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide (CID 110563429) is N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1.
What is the InChIKey of N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is XNVAVLBGJFFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-16-8-7-11-22(17(16)2)28-25(30)23(19-12-14-20(15-13-19)27-18(3)29)24(26(28)31)32-21-9-5-4-6-10-21/h4-15H,1-3H3,(H,27,29).
What are the key properties of N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).