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

C20H22FN4O2S+ — CID 9035400

IUPACethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CCN(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/p+1
InChIKeyZWBAZYXHTDQWOR-UHFFFAOYSA-O
MW401.49 g/mol
LogP1.91
Rot. Bonds5

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

ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 9035400) has the molecular formula C20H22FN4O2S+ and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate
PubChem CID9035400
Molecular FormulaC20H22FN4O2S+
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CCN(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/p+1
InChIKeyZWBAZYXHTDQWOR-UHFFFAOYSA-O
XLogP1.91
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
CID 164619714
Methyl 3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoate
CID 24878618
Methyl 4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]benzoate
CID 168276025
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 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
CID 59353553
Methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
CID 59353994
Methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate
CID 59354461
2-[5-Fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 68904548
(1-Carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
CID 91369835
(1-Carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
CID 91448632
2-[2-[3-[1-(2-Fluoroethyl)piperidin-4-yl]propylamino]-5-methylpyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 140134616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate (CID 9035400) is ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZWBAZYXHTDQWOR-UHFFFAOYSA-O. 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/p+1.
What are the key properties of ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9035400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).