1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone

C15H16BrNOS — CID 114683536

IUPAC1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3s2)CCC1Br
InChIInChI=1S/C15H16BrNOS/c1-10-9-17(7-6-12(10)16)15(18)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,10,12H,6-7,9H2,1H3
InChIKeyQEAHQJQLISZFBX-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.15
Rot. Bonds1

About 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone

1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone (PubChem CID 114683536) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
PubChem CID114683536
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3ccccc3s2)CCC1Br
InChIInChI=1S/C15H16BrNOS/c1-10-9-17(7-6-12(10)16)15(18)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,10,12H,6-7,9H2,1H3
InChIKeyQEAHQJQLISZFBX-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892674
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554
1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877415

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone (CID 114683536) is 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2cc3ccccc3s2)CCC1Br.
What is the InChIKey of 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone?
The InChIKey is QEAHQJQLISZFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-9-17(7-6-12(10)16)15(18)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,10,12H,6-7,9H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone?
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone has a molecular weight of 338.27 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114683536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).