ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate

C21H22N2O4S — CID 8535931

IUPACethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O4S/c1-2-26-21(25)19-17(16(11-22)20(23)28-19)12-27-18(24)10-13-7-8-14-5-3-4-6-15(14)9-13/h7-9H,2-6,10,12,23H2,1H3
InChIKeyAJKDOJJNOSILIV-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.54
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 8535931) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
PubChem CID8535931
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O4S/c1-2-26-21(25)19-17(16(11-22)20(23)28-19)12-27-18(24)10-13-7-8-14-5-3-4-6-15(14)9-13/h7-9H,2-6,10,12,23H2,1H3
InChIKeyAJKDOJJNOSILIV-UHFFFAOYSA-N
XLogP3.54
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
CID 33042658
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
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
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate (CID 8535931) is ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1ccc2c(c1)CCCC2.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is AJKDOJJNOSILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-26-21(25)19-17(16(11-22)20(23)28-19)12-27-18(24)10-13-7-8-14-5-3-4-6-15(14)9-13/h7-9H,2-6,10,12,23H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 8535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).