ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

C18H20N2O5S2 — CID 2676082

IUPACethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-18(22)14-5-7-15(8-6-14)27(23,24)20-11-9-19(10-12-20)17(21)16-4-3-13-26-16/h3-8,13H,2,9-12H2,1H3
InChIKeyXBTFEHIQWSVNKJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2676082) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2676082
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Nameethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-18(22)14-5-7-15(8-6-14)27(23,24)20-11-9-19(10-12-20)17(21)16-4-3-13-26-16/h3-8,13H,2,9-12H2,1H3
InChIKeyXBTFEHIQWSVNKJ-UHFFFAOYSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (CID 2676082) is ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XBTFEHIQWSVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-2-25-18(22)14-5-7-15(8-6-14)27(23,24)20-11-9-19(10-12-20)17(21)16-4-3-13-26-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 408.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2676082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).