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

C20H21FN4O2S — CID 9035401

IUPACethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-2-27-19(26)18-14(17-15(21)5-3-6-16(17)28-18)13-24-9-11-25(12-10-24)20-22-7-4-8-23-20/h3-8H,2,9-13H2,1H3
InChIKeyZWBAZYXHTDQWOR-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 9035401) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
PubChem CID9035401
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-2-27-19(26)18-14(17-15(21)5-3-6-16(17)28-18)13-24-9-11-25(12-10-24)20-22-7-4-8-23-20/h3-8H,2,9-13H2,1H3
InChIKeyZWBAZYXHTDQWOR-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoate
CID 24878618
Ethyl 4-(4-methylphenyl)-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}thiophene-2-carboxylate
CID 42584820
Methyl 4-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}-1-benzothiophene-2-carboxylate
CID 16875717
Ethyl 4-fluoro-3-{[4-(2-pyridyl)piperazino]sulfonyl}-1-benzothiophene-2-carboxylate
CID 20944625
methyl 7-[1-[2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
CID 53244765
methyl 5-[1-[2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
CID 53244766
Ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate
CID 68868865
2-[5-Fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 68904548
2-[5-Fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172077
Ethyl 4-fluoro-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylate
CID 8133999
[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8427262
[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate (CID 9035401) is ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZWBAZYXHTDQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-2-27-19(26)18-14(17-15(21)5-3-6-16(17)28-18)13-24-9-11-25(12-10-24)20-22-7-4-8-23-20/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).