[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H20N4O5S — CID 29434723

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C21H20N4O5S/c22-8-3-10-25(11-4-9-23)17(26)13-30-21(28)18-14-5-1-7-16(14)31-20(18)24-19(27)15-6-2-12-29-15/h2,6,12H,1,3-5,7,10-11,13H2,(H,24,27)
InChIKeyLHZKQRXTWYCWQR-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.89
Rot. Bonds9

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 29434723) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID29434723
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C21H20N4O5S/c22-8-3-10-25(11-4-9-23)17(26)13-30-21(28)18-14-5-1-7-16(14)31-20(18)24-19(27)15-6-2-12-29-15/h2,6,12H,1,3-5,7,10-11,13H2,(H,24,27)
InChIKeyLHZKQRXTWYCWQR-UHFFFAOYSA-N
XLogP2.89
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 78822933
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940141
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
methyl 2-[[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]oxymethyl]furan-3-carboxylate
CID 24622343
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306513
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2426009
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 29434723) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LHZKQRXTWYCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c22-8-3-10-25(11-4-9-23)17(26)13-30-21(28)18-14-5-1-7-16(14)31-20(18)24-19(27)15-6-2-12-29-15/h2,6,12H,1,3-5,7,10-11,13H2,(H,24,27).
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 29434723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).