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

C17H20N2O4S — CID 110563180

IUPACN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)19-16(22)14(15(17(19)23)24-9-8-20)12-4-6-13(7-5-12)18-11(3)21/h4-7,10,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyBEZZACHJYWMYQC-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.86
Rot. Bonds6

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

N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110563180) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
PubChem CID110563180
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)19-16(22)14(15(17(19)23)24-9-8-20)12-4-6-13(7-5-12)18-11(3)21/h4-7,10,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyBEZZACHJYWMYQC-UHFFFAOYSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562461
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110596586
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
N-[4-[2,5-dioxo-1-(2-propan-2-yloxyethyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562782
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide (CID 110563180) is N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is BEZZACHJYWMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10(2)19-16(22)14(15(17(19)23)24-9-8-20)12-4-6-13(7-5-12)18-11(3)21/h4-7,10,20H,8-9H2,1-3H3,(H,18,21).
What are the key properties of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 348.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).