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

C21H28N2O4S — CID 110562908

IUPACN-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-13(2)27-12-6-11-23-20(25)18(19(21(23)26)28-14(3)4)16-7-9-17(10-8-16)22-15(5)24/h7-10,13-14H,6,11-12H2,1-5H3,(H,22,24)
InChIKeyNDATUSLGFXNFKI-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.68
Rot. Bonds9

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

N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110562908) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
PubChem CID110562908
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-13(2)27-12-6-11-23-20(25)18(19(21(23)26)28-14(3)4)16-7-9-17(10-8-16)22-15(5)24/h7-10,13-14H,6,11-12H2,1-5H3,(H,22,24)
InChIKeyNDATUSLGFXNFKI-UHFFFAOYSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
CID 110596493
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486
N-[4-[4-[bis(2-methoxyethyl)amino]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562772
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544382
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811
N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562777

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide (CID 110562908) is N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SC(C)C)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is NDATUSLGFXNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13(2)27-12-6-11-23-20(25)18(19(21(23)26)28-14(3)4)16-7-9-17(10-8-16)22-15(5)24/h7-10,13-14H,6,11-12H2,1-5H3,(H,22,24).
What are the key properties of N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide?
N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).