5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione

C38H20N2O4S2 — CID 177079593

IUPAC5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3cc4cc5sc(-c6ccc7c(c6)C(=O)N(c6ccccc6)C7=O)cc5cc4s3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C38H20N2O4S2/c41-35-27-13-11-21(15-29(27)37(43)39(35)25-7-3-1-4-8-25)31-17-23-19-34-24(20-33(23)45-31)18-32(46-34)22-12-14-28-30(16-22)38(44)40(36(28)42)26-9-5-2-6-10-26/h1-20H
InChIKeyNFDIOROCJSQUHX-UHFFFAOYSA-N
MW632.72 g/mol
LogP9.05
Rot. Bonds4

About 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione

5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione (PubChem CID 177079593) has the molecular formula C38H20N2O4S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
PubChem CID177079593
Molecular FormulaC38H20N2O4S2
Molecular Weight632.72 g/mol
Exact Mass632.09
IUPAC Name5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3cc4cc5sc(-c6ccc7c(c6)C(=O)N(c6ccccc6)C7=O)cc5cc4s3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C38H20N2O4S2/c41-35-27-13-11-21(15-29(27)37(43)39(35)25-7-3-1-4-8-25)31-17-23-19-34-24(20-33(23)45-31)18-32(46-34)22-12-14-28-30(16-22)38(44)40(36(28)42)26-9-5-2-6-10-26/h1-20H
InChIKeyNFDIOROCJSQUHX-UHFFFAOYSA-N
XLogP9.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione (CID 177079593) is 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione is O=C1c2ccc(-c3cc4cc5sc(-c6ccc7c(c6)C(=O)N(c6ccccc6)C7=O)cc5cc4s3)cc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione?
The InChIKey is NFDIOROCJSQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2O4S2/c41-35-27-13-11-21(15-29(27)37(43)39(35)25-7-3-1-4-8-25)31-17-23-19-34-24(20-33(23)45-31)18-32(46-34)22-12-14-28-30(16-22)38(44)40(36(28)42)26-9-5-2-6-10-26/h1-20H.
What are the key properties of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione?
5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione has a molecular weight of 632.72 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 177079593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).