methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

C18H22N2O5S2 — CID 3796308

IUPACmethyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCOc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-3-25-15-6-4-14(5-7-15)19-9-11-20(12-10-19)27(22,23)16-8-13-26-17(16)18(21)24-2/h4-8,13H,3,9-12H2,1-2H3
InChIKeyDEXQOQWBZUGUSG-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.44
Rot. Bonds6

About methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 3796308) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID3796308
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Namemethyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCOc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-3-25-15-6-4-14(5-7-15)19-9-11-20(12-10-19)27(22,23)16-8-13-26-17(16)18(21)24-2/h4-8,13H,3,9-12H2,1-2H3
InChIKeyDEXQOQWBZUGUSG-UHFFFAOYSA-N
XLogP2.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-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

methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-[(4-ethoxyphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16831992
methyl 3-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122341188
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122340909
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 83282778
methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 71809152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 3796308) is methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is CCOc1ccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is DEXQOQWBZUGUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-3-25-15-6-4-14(5-7-15)19-9-11-20(12-10-19)27(22,23)16-8-13-26-17(16)18(21)24-2/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 3796308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).