1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C20H16N2O7S — CID 110541047

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O7S/c23-7-8-30-18-17(13-2-4-14(5-3-13)22(26)27)19(24)21(20(18)25)10-12-1-6-15-16(9-12)29-11-28-15/h1-6,9,23H,7-8,10-11H2
InChIKeyZGMJGZMYFRVDBD-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.33
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541047) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541047
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O7S/c23-7-8-30-18-17(13-2-4-14(5-3-13)22(26)27)19(24)21(20(18)25)10-12-1-6-15-16(9-12)29-11-28-15/h1-6,9,23H,7-8,10-11H2
InChIKeyZGMJGZMYFRVDBD-UHFFFAOYSA-N
XLogP2.33
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540885
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
3-(1,3-benzodioxol-5-ylamino)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541798
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541047) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is ZGMJGZMYFRVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S/c23-7-8-30-18-17(13-2-4-14(5-3-13)22(26)27)19(24)21(20(18)25)10-12-1-6-15-16(9-12)29-11-28-15/h1-6,9,23H,7-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 428.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).