4-octylthieno[3,2-b]pyrrole-5,6-dione

C14H19NO2S — CID 102441986

IUPAC4-octylthieno[3,2-b]pyrrole-5,6-dione
SMILESCCCCCCCCN1C(=O)C(=O)c2sccc21
InChIInChI=1S/C14H19NO2S/c1-2-3-4-5-6-7-9-15-11-8-10-18-13(11)12(16)14(15)17/h8,10H,2-7,9H2,1H3
InChIKeyKIHSEKCYRDIXLV-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.64
Rot. Bonds7

About 4-octylthieno[3,2-b]pyrrole-5,6-dione

4-octylthieno[3,2-b]pyrrole-5,6-dione (PubChem CID 102441986) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-octylthieno[3,2-b]pyrrole-5,6-dione.

Molecular Properties

Compound Name4-octylthieno[3,2-b]pyrrole-5,6-dione
PubChem CID102441986
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-octylthieno[3,2-b]pyrrole-5,6-dione
SMILESCCCCCCCCN1C(=O)C(=O)c2sccc21
InChIInChI=1S/C14H19NO2S/c1-2-3-4-5-6-7-9-15-11-8-10-18-13(11)12(16)14(15)17/h8,10H,2-7,9H2,1H3
InChIKeyKIHSEKCYRDIXLV-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octylthieno[3,2-b]pyrrole-5,6-dione?
The IUPAC name of 4-octylthieno[3,2-b]pyrrole-5,6-dione (CID 102441986) is 4-octylthieno[3,2-b]pyrrole-5,6-dione.
What is the SMILES notation for 4-octylthieno[3,2-b]pyrrole-5,6-dione?
The canonical SMILES for 4-octylthieno[3,2-b]pyrrole-5,6-dione is CCCCCCCCN1C(=O)C(=O)c2sccc21.
What is the InChIKey of 4-octylthieno[3,2-b]pyrrole-5,6-dione?
The InChIKey is KIHSEKCYRDIXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-3-4-5-6-7-9-15-11-8-10-18-13(11)12(16)14(15)17/h8,10H,2-7,9H2,1H3.
What are the key properties of 4-octylthieno[3,2-b]pyrrole-5,6-dione?
4-octylthieno[3,2-b]pyrrole-5,6-dione has a molecular weight of 265.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylthieno[3,2-b]pyrrole-5,6-dione is sourced from PubChem (CID 102441986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).