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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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).