ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate

C19H21N3O6S — CID 2467038

IUPACethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C19H21N3O6S/c1-2-27-19(26)15-13(12(7-20)16(21)29-15)9-28-14(23)8-22-17(24)10-5-3-4-6-11(10)18(22)25/h10-11H,2-6,8-9,21H2,1H3/t10-,11-/m0/s1
InChIKeyFQFIYXMZKBXVSF-QWRGUYRKSA-N
MW419.46 g/mol
LogP1.60
Rot. Bonds6

About ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate

ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate (PubChem CID 2467038) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
PubChem CID2467038
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Nameethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C19H21N3O6S/c1-2-27-19(26)15-13(12(7-20)16(21)29-15)9-28-14(23)8-22-17(24)10-5-3-4-6-11(10)18(22)25/h10-11H,2-6,8-9,21H2,1H3/t10-,11-/m0/s1
InChIKeyFQFIYXMZKBXVSF-QWRGUYRKSA-N
XLogP1.60
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
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CID 7777915
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 8535931
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
CID 33042658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate (CID 2467038) is ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The InChIKey is FQFIYXMZKBXVSF-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-2-27-19(26)15-13(12(7-20)16(21)29-15)9-28-14(23)8-22-17(24)10-5-3-4-6-11(10)18(22)25/h10-11H,2-6,8-9,21H2,1H3/t10-,11-/m0/s1.
What are the key properties of ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 2467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).