ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate

C21H26FN3O3S+2 — CID 8994321

IUPACethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CC[NH+](Cc2cc(C)on2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-3-27-21(26)20-16(19-17(22)5-4-6-18(19)29-20)13-25-9-7-24(8-10-25)12-15-11-14(2)28-23-15/h4-6,11H,3,7-10,12-13H2,1-2H3/p+2
InChIKeyKEEABPLHHDDOMD-UHFFFAOYSA-P
MW419.52 g/mol
LogP1.00
Rot. Bonds6

About ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 8994321) has the molecular formula C21H26FN3O3S+2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID8994321
Molecular FormulaC21H26FN3O3S+2
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Nameethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CC[NH+](Cc2cc(C)on2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-3-27-21(26)20-16(19-17(22)5-4-6-18(19)29-20)13-25-9-7-24(8-10-25)12-15-11-14(2)28-23-15/h4-6,11H,3,7-10,12-13H2,1-2H3/p+2
InChIKeyKEEABPLHHDDOMD-UHFFFAOYSA-P
XLogP1.00
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate (CID 8994321) is ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CC[NH+](Cc2cc(C)on2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is KEEABPLHHDDOMD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24FN3O3S/c1-3-27-21(26)20-16(19-17(22)5-4-6-18(19)29-20)13-25-9-7-24(8-10-25)12-15-11-14(2)28-23-15/h4-6,11H,3,7-10,12-13H2,1-2H3/p+2.
What are the key properties of ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8994321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).