ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate

C21H22FN3O2S — CID 9035587

IUPACethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-21(26)20-15(19-16(22)6-5-7-17(19)28-20)14-24-10-12-25(13-11-24)18-8-3-4-9-23-18/h3-9H,2,10-14H2,1H3
InChIKeyNZQUOXMPSLZWRB-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 9035587) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
PubChem CID9035587
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Nameethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-21(26)20-15(19-16(22)6-5-7-17(19)28-20)14-24-10-12-25(13-11-24)18-8-3-4-9-23-18/h3-9H,2,10-14H2,1H3
InChIKeyNZQUOXMPSLZWRB-UHFFFAOYSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate (CID 9035587) is ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is NZQUOXMPSLZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-27-21(26)20-15(19-16(22)6-5-7-17(19)28-20)14-24-10-12-25(13-11-24)18-8-3-4-9-23-18/h3-9H,2,10-14H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).