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

C17H20FNO3S — CID 17396022

IUPACethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCCC(O)C1
InChIInChI=1S/C17H20FNO3S/c1-2-22-17(21)16-12(10-19-8-4-5-11(20)9-19)15-13(18)6-3-7-14(15)23-16/h3,6-7,11,20H,2,4-5,8-10H2,1H3
InChIKeyQDYOPLPHNNLNKC-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.17
Rot. Bonds4

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

ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 17396022) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
PubChem CID17396022
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Nameethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCCC(O)C1
InChIInChI=1S/C17H20FNO3S/c1-2-22-17(21)16-12(10-19-8-4-5-11(20)9-19)15-13(18)6-3-7-14(15)23-16/h3,6-7,11,20H,2,4-5,8-10H2,1H3
InChIKeyQDYOPLPHNNLNKC-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
1-[(2-amino-6-fluorophenyl)methyl]piperidin-3-ol
CID 63331097
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062125
ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 24613884
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18280566
ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18556188
ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 38979115
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate (CID 17396022) is ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CN1CCCC(O)C1.
What is the InChIKey of ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is QDYOPLPHNNLNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-2-22-17(21)16-12(10-19-8-4-5-11(20)9-19)15-13(18)6-3-7-14(15)23-16/h3,6-7,11,20H,2,4-5,8-10H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).