ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate

C19H15N3O6S — CID 7763644

IUPACethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15N3O6S/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/h3-6H,2,8-9,21H2,1H3
InChIKeyJKFONZRGWXPBDZ-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.72
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 7763644) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
PubChem CID7763644
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Nameethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15N3O6S/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/h3-6H,2,8-9,21H2,1H3
InChIKeyJKFONZRGWXPBDZ-UHFFFAOYSA-N
XLogP1.72
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

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
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42979572
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7541449
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425859
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 8535931

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate (CID 7763644) is ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is JKFONZRGWXPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/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/h3-6H,2,8-9,21H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7763644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).