1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C20H19N3O5S — CID 110540885

IUPAC1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(SCCO)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-21(2)14-7-9-15(10-8-14)22-19(25)17(18(20(22)26)29-12-11-24)13-3-5-16(6-4-13)23(27)28/h3-10,24H,11-12H2,1-2H3
InChIKeyAYPXXYPOQCAUMI-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.67
Rot. Bonds7

About 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110540885) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110540885
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(SCCO)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-21(2)14-7-9-15(10-8-14)22-19(25)17(18(20(22)26)29-12-11-24)13-3-5-16(6-4-13)23(27)28/h3-10,24H,11-12H2,1-2H3
InChIKeyAYPXXYPOQCAUMI-UHFFFAOYSA-N
XLogP2.67
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542180
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110569136
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561214

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110540885) is 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(C)c1ccc(N2C(=O)C(SCCO)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is AYPXXYPOQCAUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-21(2)14-7-9-15(10-8-14)22-19(25)17(18(20(22)26)29-12-11-24)13-3-5-16(6-4-13)23(27)28/h3-10,24H,11-12H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 413.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).