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

C17H15NO3S2 — CID 110552062

IUPAC3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C17H15NO3S2/c1-3-22-15-14(13-8-5-9-23-13)16(19)18(17(15)20)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3
InChIKeyYNGGCQOKHXBVBW-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.79
Rot. Bonds5

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

3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552062) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552062
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Name3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCSC1=C(c2cccs2)C(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C17H15NO3S2/c1-3-22-15-14(13-8-5-9-23-13)16(19)18(17(15)20)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3
InChIKeyYNGGCQOKHXBVBW-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
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
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-(3-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554718
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
3-chloro-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583005
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552062) is 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCSC1=C(c2cccs2)C(=O)N(c2cccc(OC)c2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is YNGGCQOKHXBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-3-22-15-14(13-8-5-9-23-13)16(19)18(17(15)20)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 345.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-(3-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).