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

C14H17NO3S2 — CID 110552906

IUPAC1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCCO)=C(c2cccs2)C1=O
InChIInChI=1S/C14H17NO3S2/c1-2-3-6-15-13(17)11(10-5-4-8-19-10)12(14(15)18)20-9-7-16/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyOXMMTGNVXPBSAA-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.35
Rot. Bonds7

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

1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552906) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552906
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCCO)=C(c2cccs2)C1=O
InChIInChI=1S/C14H17NO3S2/c1-2-3-6-15-13(17)11(10-5-4-8-19-10)12(14(15)18)20-9-7-16/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyOXMMTGNVXPBSAA-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552533
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
3-(2-hydroxyethylsulfanyl)-1-[2-(1H-indol-3-yl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552145
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
3-(2-hydroxyethylsulfanyl)-4-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110552003
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552906) is 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCN1C(=O)C(SCCO)=C(c2cccs2)C1=O.
What is the InChIKey of 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OXMMTGNVXPBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-2-3-6-15-13(17)11(10-5-4-8-19-10)12(14(15)18)20-9-7-16/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 311.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).