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

C16H11Cl2NO2S2 — CID 110554115

IUPAC1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2NO2S2/c1-2-22-14-13(12-4-3-5-23-12)15(20)19(16(14)21)11-7-9(17)6-10(18)8-11/h3-8H,2H2,1H3
InChIKeyGRKKRHUSSXELSV-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.09
Rot. Bonds4

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

1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554115) has the molecular formula C16H11Cl2NO2S2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554115
Molecular FormulaC16H11Cl2NO2S2
Molecular Weight384.31 g/mol
Exact Mass382.96
IUPAC Name1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2NO2S2/c1-2-22-14-13(12-4-3-5-23-12)15(20)19(16(14)21)11-7-9(17)6-10(18)8-11/h3-8H,2H2,1H3
InChIKeyGRKKRHUSSXELSV-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.09
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-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552062
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555418
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554115) is 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CCSC1=C(c2cccs2)C(=O)N(c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GRKKRHUSSXELSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S2/c1-2-22-14-13(12-4-3-5-23-12)15(20)19(16(14)21)11-7-9(17)6-10(18)8-11/h3-8H,2H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 384.31 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).