1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

C23H29NO3S2 — CID 110553537

IUPAC1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(SCc2ccco2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H29NO3S2/c1-2-3-4-5-6-7-8-9-14-24-22(25)20(19-13-11-16-28-19)21(23(24)26)29-17-18-12-10-15-27-18/h10-13,15-16H,2-9,14,17H2,1H3
InChIKeyJAZGXRDOHXMGCJ-UHFFFAOYSA-N
MW431.62 g/mol
LogP6.50
Rot. Bonds13

About 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553537) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553537
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Name1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(SCc2ccco2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H29NO3S2/c1-2-3-4-5-6-7-8-9-14-24-22(25)20(19-13-11-16-28-19)21(23(24)26)29-17-18-12-10-15-27-18/h10-13,15-16H,2-9,14,17H2,1H3
InChIKeyJAZGXRDOHXMGCJ-UHFFFAOYSA-N
XLogP6.50
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554033
3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555444

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553537) is 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCCCCCCCN1C(=O)C(SCc2ccco2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JAZGXRDOHXMGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-2-3-4-5-6-7-8-9-14-24-22(25)20(19-13-11-16-28-19)21(23(24)26)29-17-18-12-10-15-27-18/h10-13,15-16H,2-9,14,17H2,1H3.
What are the key properties of 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 431.62 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).