2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

C16H17NO3S — CID 171618686

IUPAC2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESCC1CCC(c2ccc3sccc3c2)N(C(=O)C(=O)O)C1
InChIInChI=1S/C16H17NO3S/c1-10-2-4-13(17(9-10)15(18)16(19)20)11-3-5-14-12(8-11)6-7-21-14/h3,5-8,10,13H,2,4,9H2,1H3,(H,19,20)
InChIKeyJFIAPHFKTBBKAY-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.29
Rot. Bonds1

About 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (PubChem CID 171618686) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
PubChem CID171618686
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESCC1CCC(c2ccc3sccc3c2)N(C(=O)C(=O)O)C1
InChIInChI=1S/C16H17NO3S/c1-10-2-4-13(17(9-10)15(18)16(19)20)11-3-5-14-12(8-11)6-7-21-14/h3,5-8,10,13H,2,4,9H2,1H3,(H,19,20)
InChIKeyJFIAPHFKTBBKAY-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 164752458
2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 171618610
2-[(2R,5S)-5-methyl-2-(2-propan-2-ylindazol-5-yl)piperidin-1-yl]-2-oxoacetamide
CID 169114595
2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 169113507
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetamide
CID 169114365
2-[(2R,5S)-2-(1-ethylindazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169114144
benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 169112142
2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 175707966
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
CID 169114017
methyl 2-[5-methyl-2-(2-methylindazol-6-yl)piperidin-1-yl]-2-oxoacetate
CID 171618681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (CID 171618686) is 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is CC1CCC(c2ccc3sccc3c2)N(C(=O)C(=O)O)C1.
What is the InChIKey of 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The InChIKey is JFIAPHFKTBBKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-2-4-13(17(9-10)15(18)16(19)20)11-3-5-14-12(8-11)6-7-21-14/h3,5-8,10,13H,2,4,9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid has a molecular weight of 303.38 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 171618686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).