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

C17H20N2O3S — CID 110562641

IUPACN-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
SMILESCCCN1C(=O)C(SCC)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C17H20N2O3S/c1-4-10-19-16(21)14(15(17(19)22)23-5-2)12-6-8-13(9-7-12)18-11(3)20/h6-9H,4-5,10H2,1-3H3,(H,18,20)
InChIKeyQJKZMQNYTHISNI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.89
Rot. Bonds6

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

N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide (PubChem CID 110562641) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
PubChem CID110562641
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
SMILESCCCN1C(=O)C(SCC)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C17H20N2O3S/c1-4-10-19-16(21)14(15(17(19)22)23-5-2)12-6-8-13(9-7-12)18-11(3)20/h6-9H,4-5,10H2,1-3H3,(H,18,20)
InChIKeyQJKZMQNYTHISNI-UHFFFAOYSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.89
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-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563765
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
N-[4-[4-[benzyl(methyl)amino]-2,5-dioxo-1-propylpyrrol-3-yl]phenyl]acetamide
CID 110562626
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
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-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596363

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide (CID 110562641) is N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide is CCCN1C(=O)C(SCC)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide?
The InChIKey is QJKZMQNYTHISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-10-19-16(21)14(15(17(19)22)23-5-2)12-6-8-13(9-7-12)18-11(3)20/h6-9H,4-5,10H2,1-3H3,(H,18,20).
What are the key properties of N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide?
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.89, 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-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide is sourced from PubChem (CID 110562641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).