ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C20H20N2O6S2 — CID 46464437

IUPACethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)o1
InChIInChI=1S/C20H20N2O6S2/c1-2-27-20(24)15-7-8-18(28-15)30(25,26)22-11-9-21(10-12-22)19(23)17-13-14-5-3-4-6-16(14)29-17/h3-8,13H,2,9-12H2,1H3
InChIKeyOHEYCELZTDDPAP-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.82
Rot. Bonds5

About ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 46464437) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID46464437
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Nameethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)o1
InChIInChI=1S/C20H20N2O6S2/c1-2-27-20(24)15-7-8-18(28-15)30(25,26)22-11-9-21(10-12-22)19(23)17-13-14-5-3-4-6-16(14)29-17/h3-8,13H,2,9-12H2,1H3
InChIKeyOHEYCELZTDDPAP-UHFFFAOYSA-N
XLogP2.82
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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4-(1-benzothiophene-2-carbonyl)piperazine-1-sulfonamide
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ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
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ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 46464437) is ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)o1.
What is the InChIKey of ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is OHEYCELZTDDPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-2-27-20(24)15-7-8-18(28-15)30(25,26)22-11-9-21(10-12-22)19(23)17-13-14-5-3-4-6-16(14)29-17/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 46464437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).