ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate

C22H27N3O5S — CID 19242031

IUPACethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)c(C#N)c1C
InChIInChI=1S/C22H27N3O5S/c1-6-30-19(28)16-12(2)13(11-23)17(31-16)24-15(26)8-10-25-18(27)14-7-9-22(5,20(25)29)21(14,3)4/h14H,6-10H2,1-5H3,(H,24,26)
InChIKeyOAGZHSNUAADPPW-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate (PubChem CID 19242031) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate
PubChem CID19242031
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)c(C#N)c1C
InChIInChI=1S/C22H27N3O5S/c1-6-30-19(28)16-12(2)13(11-23)17(31-16)24-15(26)8-10-25-18(27)14-7-9-22(5,20(25)29)21(14,3)4/h14H,6-10H2,1-5H3,(H,24,26)
InChIKeyOAGZHSNUAADPPW-UHFFFAOYSA-N
XLogP3.24
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
2-O-ethyl 4-O-methyl 5-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19590905
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
CID 19241970
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55413929
2-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19241787
ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5191221
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-5-[3-(3-cyclopentyloxyphenyl)propanoylamino]-3-methylthiophene-2-carboxylate
CID 56527911
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate (CID 19242031) is ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is OAGZHSNUAADPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-6-30-19(28)16-12(2)13(11-23)17(31-16)24-15(26)8-10-25-18(27)14-7-9-22(5,20(25)29)21(14,3)4/h14H,6-10H2,1-5H3,(H,24,26).
What are the key properties of ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 19242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).