2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide

C23H31N3O6S — CID 55433518

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)C(CCSC)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H31N3O6S/c1-3-31-18-10-6-7-11-19(18)32-14-20(27)24-25-21(28)17(12-13-33-2)26-22(29)15-8-4-5-9-16(15)23(26)30/h6-7,10-11,15-17H,3-5,8-9,12-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYGBYYKNMADXOKA-UHFFFAOYSA-N
MW477.58 g/mol
LogP1.91
Rot. Bonds10

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide (PubChem CID 55433518) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
PubChem CID55433518
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)C(CCSC)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H31N3O6S/c1-3-31-18-10-6-7-11-19(18)32-14-20(27)24-25-21(28)17(12-13-33-2)26-22(29)15-8-4-5-9-16(15)23(26)30/h6-7,10-11,15-17H,3-5,8-9,12-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYGBYYKNMADXOKA-UHFFFAOYSA-N
XLogP1.91
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 55615395
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
N'-[2-(2-ethoxyphenoxy)acetyl]-2-methylsulfanylpropanehydrazide
CID 55684408
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
(2-ethoxyphenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324305
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
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
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55879584
N'-[2-(2-ethoxyphenoxy)acetyl]-2-ethylbutanehydrazide
CID 78775327
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide (CID 55433518) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide is CCOc1ccccc1OCC(=O)NNC(=O)C(CCSC)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide?
The InChIKey is YGBYYKNMADXOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-3-31-18-10-6-7-11-19(18)32-14-20(27)24-25-21(28)17(12-13-33-2)26-22(29)15-8-4-5-9-16(15)23(26)30/h6-7,10-11,15-17H,3-5,8-9,12-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide has a molecular weight of 477.58 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide is sourced from PubChem (CID 55433518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).