1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C17H21NO4S — CID 110575229

IUPAC1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C17H21NO4S/c1-4-18-16(20)14(15(17(18)21)23-10-9-19)12-5-7-13(8-6-12)22-11(2)3/h5-8,11,19H,4,9-10H2,1-3H3
InChIKeyRCNCDKZDWODQEX-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.30
Rot. Bonds7

About 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575229) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575229
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C17H21NO4S/c1-4-18-16(20)14(15(17(18)21)23-10-9-19)12-5-7-13(8-6-12)22-11(2)3/h5-8,11,19H,4,9-10H2,1-3H3
InChIKeyRCNCDKZDWODQEX-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575225
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576141
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575229) is 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCN1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is RCNCDKZDWODQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-18-16(20)14(15(17(18)21)23-10-9-19)12-5-7-13(8-6-12)22-11(2)3/h5-8,11,19H,4,9-10H2,1-3H3.
What are the key properties of 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 335.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).