[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C20H22N2O5S2 — CID 3292560

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)CCC2
InChIInChI=1S/C20H22N2O5S2/c23-19(14-27-20(24)18-13-15-5-4-8-17(15)28-18)21-9-11-22(12-10-21)29(25,26)16-6-2-1-3-7-16/h1-3,6-7,13H,4-5,8-12,14H2
InChIKeyCEQMXNPJCHIVAA-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.93
Rot. Bonds5

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 3292560) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID3292560
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)CCC2
InChIInChI=1S/C20H22N2O5S2/c23-19(14-27-20(24)18-13-15-5-4-8-17(15)28-18)21-9-11-22(12-10-21)29(25,26)16-6-2-1-3-7-16/h1-3,6-7,13H,4-5,8-12,14H2
InChIKeyCEQMXNPJCHIVAA-UHFFFAOYSA-N
XLogP1.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41228103
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4655911
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 2453813
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 3292560) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)CCC2.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is CEQMXNPJCHIVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c23-19(14-27-20(24)18-13-15-5-4-8-17(15)28-18)21-9-11-22(12-10-21)29(25,26)16-6-2-1-3-7-16/h1-3,6-7,13H,4-5,8-12,14H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 3292560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).