ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H29N3O3S — CID 22198181

IUPACethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCC2
InChIInChI=1S/C23H29N3O3S/c1-2-29-23(28)21-18-9-6-10-19(18)30-22(21)24-20(27)16-26-13-11-25(12-14-26)15-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,27)
InChIKeyKPFOSWAXOCFZLR-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 22198181) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID22198181
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Nameethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCC2
InChIInChI=1S/C23H29N3O3S/c1-2-29-23(28)21-18-9-6-10-19(18)30-22(21)24-20(27)16-26-13-11-25(12-14-26)15-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,27)
InChIKeyKPFOSWAXOCFZLR-UHFFFAOYSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22199763
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19654264
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4804280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 22198181) is ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KPFOSWAXOCFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-29-23(28)21-18-9-6-10-19(18)30-22(21)24-20(27)16-26-13-11-25(12-14-26)15-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22198181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).