1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid

C21H20BrNO2S — CID 5217121

IUPAC1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1csc2ccccc12
InChIInChI=1S/C21H20BrNO2S/c22-15-7-5-6-14(12-15)20(23-11-4-3-9-18(23)21(24)25)17-13-26-19-10-2-1-8-16(17)19/h1-2,5-8,10,12-13,18,20H,3-4,9,11H2,(H,24,25)
InChIKeyJJPANXJYHXNDEC-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.69
Rot. Bonds4

About 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid

1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5217121) has the molecular formula C21H20BrNO2S and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5217121
Molecular FormulaC21H20BrNO2S
Molecular Weight430.37 g/mol
Exact Mass429.04
IUPAC Name1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1csc2ccccc12
InChIInChI=1S/C21H20BrNO2S/c22-15-7-5-6-14(12-15)20(23-11-4-3-9-18(23)21(24)25)17-13-26-19-10-2-1-8-16(17)19/h1-2,5-8,10,12-13,18,20H,3-4,9,11H2,(H,24,25)
InChIKeyJJPANXJYHXNDEC-UHFFFAOYSA-N
XLogP5.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5169014
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid (CID 5217121) is 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(Br)c1)c1csc2ccccc12.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JJPANXJYHXNDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2S/c22-15-7-5-6-14(12-15)20(23-11-4-3-9-18(23)21(24)25)17-13-26-19-10-2-1-8-16(17)19/h1-2,5-8,10,12-13,18,20H,3-4,9,11H2,(H,24,25).
What are the key properties of 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).