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

C22H17NO2S4 — CID 102204376

IUPAC5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)sc2C1=O
InChIInChI=1S/C22H17NO2S4/c1-2-3-10-23-21(24)13-12-19(29-20(13)22(23)25)18-9-8-17(28-18)16-7-6-15(27-16)14-5-4-11-26-14/h4-9,11-12H,2-3,10H2,1H3
InChIKeyNZKGPCKMOUCIEM-UHFFFAOYSA-N
MW455.65 g/mol
LogP7.33
Rot. Bonds6

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

5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 102204376) has the molecular formula C22H17NO2S4 and a molecular weight of 455.65 g/mol. Its IUPAC name is 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
PubChem CID102204376
Molecular FormulaC22H17NO2S4
Molecular Weight455.65 g/mol
Exact Mass455.01
IUPAC Name5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)sc2C1=O
InChIInChI=1S/C22H17NO2S4/c1-2-3-10-23-21(24)13-12-19(29-20(13)22(23)25)18-9-8-17(28-18)16-7-6-15(27-16)14-5-4-11-26-14/h4-9,11-12H,2-3,10H2,1H3
InChIKeyNZKGPCKMOUCIEM-UHFFFAOYSA-N
XLogP7.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
5-butyl-2-ethylthieno[2,3-c]pyrrole-4,6-dione
CID 123154585
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
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
CID 158053891
CID 158053891
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
(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
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
3-methyl-2-[5-[5-(3-methyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophene
CID 59476051
1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
CID 89495736
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (CID 102204376) is 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is CCCCN1C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)sc2C1=O.
What is the InChIKey of 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is NZKGPCKMOUCIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S4/c1-2-3-10-23-21(24)13-12-19(29-20(13)22(23)25)18-9-8-17(28-18)16-7-6-15(27-16)14-5-4-11-26-14/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 455.65 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 102204376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).