3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione

C21H23NO2S2 — CID 110553510

IUPAC3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C21H23NO2S2/c1-2-3-4-8-13-22-20(23)18(17-12-9-14-25-17)19(21(22)24)26-15-16-10-6-5-7-11-16/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyIXQCHZMOIORRGM-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.34
Rot. Bonds9

About 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione

3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553510) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553510
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O
InChIInChI=1S/C21H23NO2S2/c1-2-3-4-8-13-22-20(23)18(17-12-9-14-25-17)19(21(22)24)26-15-16-10-6-5-7-11-16/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyIXQCHZMOIORRGM-UHFFFAOYSA-N
XLogP5.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-benzylsulfanyl-1-propan-2-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553843
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553510) is 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione is CCCCCCN1C(=O)C(SCc2ccccc2)=C(c2cccs2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is IXQCHZMOIORRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-2-3-4-8-13-22-20(23)18(17-12-9-14-25-17)19(21(22)24)26-15-16-10-6-5-7-11-16/h5-7,9-12,14H,2-4,8,13,15H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 385.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).