ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate

C25H30N2O6S — CID 87891125

IUPACethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O6S/c1-5-32-22(30)13-33-21-9-19(28)16(8-18(21)25(2,3)4)20(29)12-27-10-14-6-7-15(24(26)34)23(31)17(14)11-27/h6-10,15,17,28H,5,11-13H2,1-4H3,(H2,26,34)
InChIKeySKFDJRJJCDSOGZ-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate

ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate (PubChem CID 87891125) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate
PubChem CID87891125
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O6S/c1-5-32-22(30)13-33-21-9-19(28)16(8-18(21)25(2,3)4)20(29)12-27-10-14-6-7-15(24(26)34)23(31)17(14)11-27/h6-10,15,17,28H,5,11-13H2,1-4H3,(H2,26,34)
InChIKeySKFDJRJJCDSOGZ-UHFFFAOYSA-N
XLogP2.67
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate (CID 87891125) is ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate is CCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)cc1C(C)(C)C.
What is the InChIKey of ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate?
The InChIKey is SKFDJRJJCDSOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-5-32-22(30)13-33-21-9-19(28)16(8-18(21)25(2,3)4)20(29)12-27-10-14-6-7-15(24(26)34)23(31)17(14)11-27/h6-10,15,17,28H,5,11-13H2,1-4H3,(H2,26,34).
What are the key properties of ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate?
ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate has a molecular weight of 486.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-tert-butyl-4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-5-hydroxyphenoxy]acetate is sourced from PubChem (CID 87891125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).