N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide

C20H19N3O4S — CID 110562461

IUPACN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(25)22-15-7-5-14(6-8-15)17-18(28-11-10-24)20(27)23(19(17)26)12-16-4-2-3-9-21-16/h2-9,24H,10-12H2,1H3,(H,22,25)
InChIKeyTWZNSGMVXDXTMR-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.05
Rot. Bonds7

About N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110562461) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110562461
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(25)22-15-7-5-14(6-8-15)17-18(28-11-10-24)20(27)23(19(17)26)12-16-4-2-3-9-21-16/h2-9,24H,10-12H2,1H3,(H,22,25)
InChIKeyTWZNSGMVXDXTMR-UHFFFAOYSA-N
XLogP2.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110563180
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562439
N-[4-[4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562441
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
N-[4-[4-benzylsulfanyl-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562755
3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110548667
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide (CID 110562461) is N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is TWZNSGMVXDXTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13(25)22-15-7-5-14(6-8-15)17-18(28-11-10-24)20(27)23(19(17)26)12-16-4-2-3-9-21-16/h2-9,24H,10-12H2,1H3,(H,22,25).
What are the key properties of N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).