1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C16H11ClFNO2S2 — CID 110554524

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C16H11ClFNO2S2/c1-2-22-14-13(12-4-3-7-23-12)15(20)19(16(14)21)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3
InChIKeyIYEDFQXSJRSNOT-UHFFFAOYSA-N
MW367.85 g/mol
LogP4.58
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554524) has the molecular formula C16H11ClFNO2S2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554524
Molecular FormulaC16H11ClFNO2S2
Molecular Weight367.85 g/mol
Exact Mass366.99
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C16H11ClFNO2S2/c1-2-22-14-13(12-4-3-7-23-12)15(20)19(16(14)21)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3
InChIKeyIYEDFQXSJRSNOT-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062
1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555418
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567109
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554500
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
1-(3-chloro-4-fluorophenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554505
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554524) is 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CCSC1=C(c2cccs2)C(=O)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is IYEDFQXSJRSNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2S2/c1-2-22-14-13(12-4-3-7-23-12)15(20)19(16(14)21)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 367.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).