[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C17H17FN2O4S — CID 8539315

IUPAC[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESNC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H17FN2O4S/c18-11-4-5-13-10(7-11)8-14(25-13)17(23)24-9-15(21)20-6-2-1-3-12(20)16(19)22/h4-5,7-8,12H,1-3,6,9H2,(H2,19,22)/t12-/m1/s1
InChIKeyATWPUMWBSPPUSJ-GFCCVEGCSA-N
MW364.40 g/mol
LogP2.06
Rot. Bonds4

About [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8539315) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8539315
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESNC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H17FN2O4S/c18-11-4-5-13-10(7-11)8-14(25-13)17(23)24-9-15(21)20-6-2-1-3-12(20)16(19)22/h4-5,7-8,12H,1-3,6,9H2,(H2,19,22)/t12-/m1/s1
InChIKeyATWPUMWBSPPUSJ-GFCCVEGCSA-N
XLogP2.06
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8633367
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029436
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8647471
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203308
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200420
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203023
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 8808423
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
1-[3-(2,5-difluorophenyl)sulfanylpropanoyl]piperidine-2-carboxamide
CID 84583941
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-phenoxybenzoate
CID 9009258
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 9197434

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8539315) is [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ATWPUMWBSPPUSJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-11-4-5-13-10(7-11)8-14(25-13)17(23)24-9-15(21)20-6-2-1-3-12(20)16(19)22/h4-5,7-8,12H,1-3,6,9H2,(H2,19,22)/t12-/m1/s1.
What are the key properties of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8539315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).