ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate

C23H30N2O6S — CID 55615395

IUPACethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C23H30N2O6S/c1-3-30-20(26)14-31-16-8-6-7-15(13-16)24-21(27)19(11-12-32-2)25-22(28)17-9-4-5-10-18(17)23(25)29/h6-8,13,17-19H,3-5,9-12,14H2,1-2H3,(H,24,27)
InChIKeyOWXJJNSECOXWBZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.86
Rot. Bonds10

About ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate

ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate (PubChem CID 55615395) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
PubChem CID55615395
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Nameethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C23H30N2O6S/c1-3-30-20(26)14-31-16-8-6-7-15(13-16)24-21(27)19(11-12-32-2)25-22(28)17-9-4-5-10-18(17)23(25)29/h6-8,13,17-19H,3-5,9-12,14H2,1-2H3,(H,24,27)
InChIKeyOWXJJNSECOXWBZ-UHFFFAOYSA-N
XLogP2.86
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 17476216
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 98397832
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
CID 55433518
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 40938110
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55673313
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55432952
[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
CID 55433524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate (CID 55615395) is ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The InChIKey is OWXJJNSECOXWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-3-30-20(26)14-31-16-8-6-7-15(13-16)24-21(27)19(11-12-32-2)25-22(28)17-9-4-5-10-18(17)23(25)29/h6-8,13,17-19H,3-5,9-12,14H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate has a molecular weight of 462.57 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate is sourced from PubChem (CID 55615395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).