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

C20H20N2O3S2 — CID 110552246

IUPAC3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H20N2O3S2/c23-11-13-27-18-17(16-4-3-12-26-16)19(24)22(20(18)25)15-7-5-14(6-8-15)21-9-1-2-10-21/h3-8,12,23H,1-2,9-11,13H2
InChIKeyMXRLQUARBBYGPE-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.36
Rot. Bonds6

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

3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552246) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552246
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H20N2O3S2/c23-11-13-27-18-17(16-4-3-12-26-16)19(24)22(20(18)25)15-7-5-14(6-8-15)21-9-1-2-10-21/h3-8,12,23H,1-2,9-11,13H2
InChIKeyMXRLQUARBBYGPE-UHFFFAOYSA-N
XLogP3.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555418
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552533
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-(2,6-dimethylmorpholin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552227
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143
1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552277
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552246) is 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2cccs2)C(=O)N1c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is MXRLQUARBBYGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-11-13-27-18-17(16-4-3-12-26-16)19(24)22(20(18)25)15-7-5-14(6-8-15)21-9-1-2-10-21/h3-8,12,23H,1-2,9-11,13H2.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 400.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).