2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione

C26H22O7S2 — CID 163236718

IUPAC2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
SMILESCSCCC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)CCSC)C4=O)cc2C1=O
InChIInChI=1S/C26H22O7S2/c1-34-9-7-19(27)21-23(29)15-5-3-13(11-17(15)25(21)31)33-14-4-6-16-18(12-14)26(32)22(24(16)30)20(28)8-10-35-2/h3-6,11-12,21-22H,7-10H2,1-2H3
InChIKeyKNCVHRZKFPFQJY-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.11
Rot. Bonds10

About 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione

2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione (PubChem CID 163236718) has the molecular formula C26H22O7S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
PubChem CID163236718
Molecular FormulaC26H22O7S2
Molecular Weight510.59 g/mol
Exact Mass510.08
IUPAC Name2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
SMILESCSCCC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)CCSC)C4=O)cc2C1=O
InChIInChI=1S/C26H22O7S2/c1-34-9-7-19(27)21-23(29)15-5-3-13(11-17(15)25(21)31)33-14-4-6-16-18(12-14)26(32)22(24(16)30)20(28)8-10-35-2/h3-6,11-12,21-22H,7-10H2,1-2H3
InChIKeyKNCVHRZKFPFQJY-UHFFFAOYSA-N
XLogP4.11
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The IUPAC name of 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione (CID 163236718) is 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione.
What is the SMILES notation for 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The canonical SMILES for 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione is CSCCC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)CCSC)C4=O)cc2C1=O.
What is the InChIKey of 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The InChIKey is KNCVHRZKFPFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7S2/c1-34-9-7-19(27)21-23(29)15-5-3-13(11-17(15)25(21)31)33-14-4-6-16-18(12-14)26(32)22(24(16)30)20(28)8-10-35-2/h3-6,11-12,21-22H,7-10H2,1-2H3.
What are the key properties of 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione has a molecular weight of 510.59 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione is sourced from PubChem (CID 163236718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).