ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H23N3O4S — CID 78822933

IUPACethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CCC#N)Cc2ccco2)sc2c1CCC2
InChIInChI=1S/C20H23N3O4S/c1-2-26-20(25)18-15-7-3-8-16(15)28-19(18)22-17(24)13-23(10-5-9-21)12-14-6-4-11-27-14/h4,6,11H,2-3,5,7-8,10,12-13H2,1H3,(H,22,24)
InChIKeyVHLXNGFDGLVDHD-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 78822933) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID78822933
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CCC#N)Cc2ccco2)sc2c1CCC2
InChIInChI=1S/C20H23N3O4S/c1-2-26-20(25)18-15-7-3-8-16(15)28-19(18)22-17(24)13-23(10-5-9-21)12-14-6-4-11-27-14/h4,6,11H,2-3,5,7-8,10,12-13H2,1H3,(H,22,24)
InChIKeyVHLXNGFDGLVDHD-UHFFFAOYSA-N
XLogP3.36
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-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 2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 651229
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29434723
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 24589152
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042
ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99679352
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-[[2-[(5R)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40963326
ethyl 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699913
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 78822933) is ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(CCC#N)Cc2ccco2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VHLXNGFDGLVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-26-20(25)18-15-7-3-8-16(15)28-19(18)22-17(24)13-23(10-5-9-21)12-14-6-4-11-27-14/h4,6,11H,2-3,5,7-8,10,12-13H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 78822933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).