1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione

C18H12F2N2O4S — CID 110542789

IUPAC1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C18H12F2N2O4S/c1-2-27-16-15(10-3-5-11(6-4-10)22(25)26)17(23)21(18(16)24)12-7-8-13(19)14(20)9-12/h3-9H,2H2,1H3
InChIKeyODVOZVBCGCTSEL-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.91
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542789) has the molecular formula C18H12F2N2O4S and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542789
Molecular FormulaC18H12F2N2O4S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C18H12F2N2O4S/c1-2-27-16-15(10-3-5-11(6-4-10)22(25)26)17(23)21(18(16)24)12-7-8-13(19)14(20)9-12/h3-9H,2H2,1H3
InChIKeyODVOZVBCGCTSEL-UHFFFAOYSA-N
XLogP3.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542180
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542125
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-ethylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542640
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580715
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542015
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542789) is 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is ODVOZVBCGCTSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O4S/c1-2-27-16-15(10-3-5-11(6-4-10)22(25)26)17(23)21(18(16)24)12-7-8-13(19)14(20)9-12/h3-9H,2H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 390.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).