1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione

C17H14N4O5S — CID 168559491

IUPAC1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(=O)N1CCO
InChIInChI=1S/C17H14N4O5S/c22-6-5-20-16(23)10-14(17(20)24)19-11-7-12(21(25)26)9-13(8-11)27-15-3-1-2-4-18-15/h1-4,7-10,19,22H,5-6H2
InChIKeyCPDFRUNVTPARNR-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.80
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione (PubChem CID 168559491) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione
PubChem CID168559491
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(=O)N1CCO
InChIInChI=1S/C17H14N4O5S/c22-6-5-20-16(23)10-14(17(20)24)19-11-7-12(21(25)26)9-13(8-11)27-15-3-1-2-4-18-15/h1-4,7-10,19,22H,5-6H2
InChIKeyCPDFRUNVTPARNR-UHFFFAOYSA-N
XLogP1.80
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559066
3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide
CID 169371446
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
CID 168559429
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione (CID 168559491) is 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione?
The InChIKey is CPDFRUNVTPARNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c22-6-5-20-16(23)10-14(17(20)24)19-11-7-12(21(25)26)9-13(8-11)27-15-3-1-2-4-18-15/h1-4,7-10,19,22H,5-6H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione has a molecular weight of 386.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168559491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).