N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide

C22H22N2O3S — CID 110563563

IUPACN-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O3S/c1-13(2)28-20-19(16-7-9-17(10-8-16)23-15(4)25)21(26)24(22(20)27)18-11-5-14(3)6-12-18/h5-13H,1-4H3,(H,23,25)
InChIKeyFIVDUSOMGPLPHT-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide

N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110563563) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
PubChem CID110563563
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O3S/c1-13(2)28-20-19(16-7-9-17(10-8-16)23-15(4)25)21(26)24(22(20)27)18-11-5-14(3)6-12-18/h5-13H,1-4H3,(H,23,25)
InChIKeyFIVDUSOMGPLPHT-UHFFFAOYSA-N
XLogP4.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.38
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-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
N-[4-[3-(2-methoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110567299
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811
N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782
N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide
CID 110581400
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110571272
N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562908

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide (CID 110563563) is N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is FIVDUSOMGPLPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13(2)28-20-19(16-7-9-17(10-8-16)23-15(4)25)21(26)24(22(20)27)18-11-5-14(3)6-12-18/h5-13H,1-4H3,(H,23,25).
What are the key properties of N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).