3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

C18H14F3NO3S2 — CID 110552003

IUPAC3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3S2/c19-18(20,21)12-4-1-3-11(9-12)10-22-16(24)14(13-5-2-7-26-13)15(17(22)25)27-8-6-23/h1-5,7,9,23H,6,8,10H2
InChIKeyNWKKKAFRXILRTA-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.77
Rot. Bonds6

About 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 110552003) has the molecular formula C18H14F3NO3S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID110552003
Molecular FormulaC18H14F3NO3S2
Molecular Weight413.44 g/mol
Exact Mass413.04
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3S2/c19-18(20,21)12-4-1-3-11(9-12)10-22-16(24)14(13-5-2-7-26-13)15(17(22)25)27-8-6-23/h1-5,7,9,23H,6,8,10H2
InChIKeyNWKKKAFRXILRTA-UHFFFAOYSA-N
XLogP3.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (CID 110552003) is 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is O=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is NWKKKAFRXILRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S2/c19-18(20,21)12-4-1-3-11(9-12)10-22-16(24)14(13-5-2-7-26-13)15(17(22)25)27-8-6-23/h1-5,7,9,23H,6,8,10H2.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 413.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110552003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).