ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate

C22H24N2O7S — CID 87890597

IUPACethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)c(OC)c1
InChIInChI=1S/C22H24N2O7S/c1-3-30-19(27)11-31-13-6-16(25)20(18(7-13)29-2)17(26)10-24-8-12-4-5-14(22(23)32)21(28)15(12)9-24/h4-8,14-15,25H,3,9-11H2,1-2H3,(H2,23,32)
InChIKeySGWISYAYBZBIGB-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.38
Rot. Bonds9

About ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate

ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate (PubChem CID 87890597) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate
PubChem CID87890597
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Nameethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)c(OC)c1
InChIInChI=1S/C22H24N2O7S/c1-3-30-19(27)11-31-13-6-16(25)20(18(7-13)29-2)17(26)10-24-8-12-4-5-14(22(23)32)21(28)15(12)9-24/h4-8,14-15,25H,3,9-11H2,1-2H3,(H2,23,32)
InChIKeySGWISYAYBZBIGB-UHFFFAOYSA-N
XLogP1.38
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate (CID 87890597) is ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate is CCOC(=O)COc1cc(O)c(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate?
The InChIKey is SGWISYAYBZBIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-30-19(27)11-31-13-6-16(25)20(18(7-13)29-2)17(26)10-24-8-12-4-5-14(22(23)32)21(28)15(12)9-24/h4-8,14-15,25H,3,9-11H2,1-2H3,(H2,23,32).
What are the key properties of ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate?
ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate has a molecular weight of 460.51 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-5-methoxyphenoxy]acetate is sourced from PubChem (CID 87890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).