2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione

C30H20N2O5S2 — CID 21434750

IUPAC2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(Sc3ccc(Oc4ccc(Sc5cccc6c5C(=O)N(C)C6=O)cc4)cc3)c2C1=O
InChIInChI=1S/C30H20N2O5S2/c1-31-27(33)21-5-3-7-23(25(21)29(31)35)38-19-13-9-17(10-14-19)37-18-11-15-20(16-12-18)39-24-8-4-6-22-26(24)30(36)32(2)28(22)34/h3-16H,1-2H3
InChIKeyLEJDGTXGMLSXAW-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.23
Rot. Bonds6

About 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione

2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione (PubChem CID 21434750) has the molecular formula C30H20N2O5S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione
PubChem CID21434750
Molecular FormulaC30H20N2O5S2
Molecular Weight552.63 g/mol
Exact Mass552.08
IUPAC Name2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(Sc3ccc(Oc4ccc(Sc5cccc6c5C(=O)N(C)C6=O)cc4)cc3)c2C1=O
InChIInChI=1S/C30H20N2O5S2/c1-31-27(33)21-5-3-7-23(25(21)29(31)35)38-19-13-9-17(10-14-19)37-18-11-15-20(16-12-18)39-24-8-4-6-22-26(24)30(36)32(2)28(22)34/h3-16H,1-2H3
InChIKeyLEJDGTXGMLSXAW-UHFFFAOYSA-N
XLogP6.23
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione (CID 21434750) is 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione is CN1C(=O)c2cccc(Sc3ccc(Oc4ccc(Sc5cccc6c5C(=O)N(C)C6=O)cc4)cc3)c2C1=O.
What is the InChIKey of 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione?
The InChIKey is LEJDGTXGMLSXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O5S2/c1-31-27(33)21-5-3-7-23(25(21)29(31)35)38-19-13-9-17(10-14-19)37-18-11-15-20(16-12-18)39-24-8-4-6-22-26(24)30(36)32(2)28(22)34/h3-16H,1-2H3.
What are the key properties of 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione?
2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione has a molecular weight of 552.63 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[4-(2-methyl-1,3-dioxoisoindol-4-yl)sulfanylphenoxy]phenyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 21434750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).