5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione

C22H23NO2S3 — CID 102447564

IUPAC5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2cc(-c3ccc(-c4cccs4)s3)sc2C1=O
InChIInChI=1S/C22H23NO2S3/c1-2-3-4-5-6-7-12-23-21(24)15-14-19(28-20(15)22(23)25)18-11-10-17(27-18)16-9-8-13-26-16/h8-11,13-14H,2-7,12H2,1H3
InChIKeyNEJUCVIQBKSJNH-UHFFFAOYSA-N
MW429.63 g/mol
LogP7.16
Rot. Bonds9

About 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione

5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 102447564) has the molecular formula C22H23NO2S3 and a molecular weight of 429.63 g/mol. Its IUPAC name is 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
PubChem CID102447564
Molecular FormulaC22H23NO2S3
Molecular Weight429.63 g/mol
Exact Mass429.09
IUPAC Name5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2cc(-c3ccc(-c4cccs4)s3)sc2C1=O
InChIInChI=1S/C22H23NO2S3/c1-2-3-4-5-6-7-12-23-21(24)15-14-19(28-20(15)22(23)25)18-11-10-17(27-18)16-9-8-13-26-16/h8-11,13-14H,2-7,12H2,1H3
InChIKeyNEJUCVIQBKSJNH-UHFFFAOYSA-N
XLogP7.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 57.16
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'}

Analyze 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione with MolForge

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Related Compounds

5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 102204376
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 177491814
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 90175800
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86084961
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
5-butyl-2-ethylthieno[2,3-c]pyrrole-4,6-dione
CID 123154585
2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
CID 160767384
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 122228884
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione (CID 102447564) is 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2cc(-c3ccc(-c4cccs4)s3)sc2C1=O.
What is the InChIKey of 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is NEJUCVIQBKSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S3/c1-2-3-4-5-6-7-12-23-21(24)15-14-19(28-20(15)22(23)25)18-11-10-17(27-18)16-9-8-13-26-16/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione?
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 429.63 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 102447564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).