5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione

C34H32N2O4S2 — CID 132566520

IUPAC5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
SMILESCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(CCCCC)C6=O)s4)s3)cc2C1=O
InChIInChI=1S/C34H32N2O4S2/c1-3-5-7-17-35-31(37)23-11-9-21(19-25(23)33(35)39)27-13-15-29(41-27)30-16-14-28(42-30)22-10-12-24-26(20-22)34(40)36(32(24)38)18-8-6-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3
InChIKeyLBPTZWUBNKIRCU-UHFFFAOYSA-N
MW596.77 g/mol
LogP8.38
Rot. Bonds11

About 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione

5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione (PubChem CID 132566520) has the molecular formula C34H32N2O4S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
PubChem CID132566520
Molecular FormulaC34H32N2O4S2
Molecular Weight596.77 g/mol
Exact Mass596.18
IUPAC Name5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
SMILESCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(CCCCC)C6=O)s4)s3)cc2C1=O
InChIInChI=1S/C34H32N2O4S2/c1-3-5-7-17-35-31(37)23-11-9-21(19-25(23)33(35)39)27-13-15-29(41-27)30-16-14-28(42-30)22-10-12-24-26(20-22)34(40)36(32(24)38)18-8-6-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3
InChIKeyLBPTZWUBNKIRCU-UHFFFAOYSA-N
XLogP8.38
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
CID 101466482
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione?
The IUPAC name of 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione (CID 132566520) is 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione.
What is the SMILES notation for 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione?
The canonical SMILES for 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione is CCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)N(CCCCC)C6=O)s4)s3)cc2C1=O.
What is the InChIKey of 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione?
The InChIKey is LBPTZWUBNKIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4S2/c1-3-5-7-17-35-31(37)23-11-9-21(19-25(23)33(35)39)27-13-15-29(41-27)30-16-14-28(42-30)22-10-12-24-26(20-22)34(40)36(32(24)38)18-8-6-4-2/h9-16,19-20H,3-8,17-18H2,1-2H3.
What are the key properties of 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione?
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione has a molecular weight of 596.77 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione is sourced from PubChem (CID 132566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).