1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

C16H11F2NO3S2 — CID 110555418

IUPAC1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S2/c17-10-4-3-9(8-11(10)18)19-15(21)13(12-2-1-6-23-12)14(16(19)22)24-7-5-20/h1-4,6,8,20H,5,7H2
InChIKeyWVHYHJAZSMLHSJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.04
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555418) has the molecular formula C16H11F2NO3S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555418
Molecular FormulaC16H11F2NO3S2
Molecular Weight367.40 g/mol
Exact Mass367.01
IUPAC Name1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S2/c17-10-4-3-9(8-11(10)18)19-15(21)13(12-2-1-6-23-12)14(16(19)22)24-7-5-20/h1-4,6,8,20H,5,7H2
InChIKeyWVHYHJAZSMLHSJ-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552246
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110552003
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
1-(3,4-difluorophenyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555407

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555418) is 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WVHYHJAZSMLHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S2/c17-10-4-3-9(8-11(10)18)19-15(21)13(12-2-1-6-23-12)14(16(19)22)24-7-5-20/h1-4,6,8,20H,5,7H2.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 367.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).