3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

C21H27NO5S — CID 110551030

IUPAC3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(SCCO)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C21H27NO5S/c1-14(2)13-27-16-7-5-15(6-8-16)18-19(28-11-9-23)21(25)22(20(18)24)12-17-4-3-10-26-17/h5-8,14,17,23H,3-4,9-13H2,1-2H3
InChIKeySVJVIHPUKUJBSG-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.71
Rot. Bonds9

About 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110551030) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110551030
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(SCCO)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C21H27NO5S/c1-14(2)13-27-16-7-5-15(6-8-16)18-19(28-11-9-23)21(25)22(20(18)24)12-17-4-3-10-26-17/h5-8,14,17,23H,3-4,9-13H2,1-2H3
InChIKeySVJVIHPUKUJBSG-UHFFFAOYSA-N
XLogP2.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025
3-[4-(2-methylpropoxy)phenyl]-4-morpholin-4-yl-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551013
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581253
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 110551030) is 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(SCCO)C(=O)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is SVJVIHPUKUJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14(2)13-27-16-7-5-15(6-8-16)18-19(28-11-9-23)21(25)22(20(18)24)12-17-4-3-10-26-17/h5-8,14,17,23H,3-4,9-13H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 405.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110551030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).