N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C18H22N2O3S — CID 110562992

IUPACN-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C18H22N2O3S/c1-5-24-16-15(17(22)20(18(16)23)10-11(2)3)13-6-8-14(9-7-13)19-12(4)21/h6-9,11H,5,10H2,1-4H3,(H,19,21)
InChIKeyWRKIWINUKVERRN-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.13
Rot. Bonds6

About N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110562992) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110562992
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C18H22N2O3S/c1-5-24-16-15(17(22)20(18(16)23)10-11(2)3)13-6-8-14(9-7-13)19-12(4)21/h6-9,11H,5,10H2,1-4H3,(H,19,21)
InChIKeyWRKIWINUKVERRN-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.13
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-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
N-[4-[4-(4-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596517
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
N-[4-[1-(2-methylpropyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-3-yl]phenyl]acetamide
CID 110562964
N-[4-[4-[4-(dimethylamino)anilino]-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596516
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563765
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110563180
N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596519
N-[4-[4-(2,3-dihydroindol-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562986
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110562992) is N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCSC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(CC(C)C)C1=O.
What is the InChIKey of N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is WRKIWINUKVERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-5-24-16-15(17(22)20(18(16)23)10-11(2)3)13-6-8-14(9-7-13)19-12(4)21/h6-9,11H,5,10H2,1-4H3,(H,19,21).
What are the key properties of N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 346.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).