3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione

C18H23NO4S — CID 110556227

IUPAC3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(SCCO)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H23NO4S/c1-3-4-5-10-19-17(21)15(16(18(19)22)24-12-11-20)13-6-8-14(23-2)9-7-13/h6-9,20H,3-5,10-12H2,1-2H3
InChIKeyWCWZNVKWYZBJQO-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.69
Rot. Bonds9

About 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110556227) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110556227
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(SCCO)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C18H23NO4S/c1-3-4-5-10-19-17(21)15(16(18(19)22)24-12-11-20)13-6-8-14(23-2)9-7-13/h6-9,20H,3-5,10-12H2,1-2H3
InChIKeyWCWZNVKWYZBJQO-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione (CID 110556227) is 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(SCCO)=C(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is WCWZNVKWYZBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-4-5-10-19-17(21)15(16(18(19)22)24-12-11-20)13-6-8-14(23-2)9-7-13/h6-9,20H,3-5,10-12H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 349.45 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110556227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).