1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

C23H24BrNO3S — CID 5169711

IUPAC1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cc2ccccc2s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H24BrNO3S/c1-2-28-19-8-7-17(24)14-18(19)22(25-11-9-15(10-12-25)23(26)27)21-13-16-5-3-4-6-20(16)29-21/h3-8,13-15,22H,2,9-12H2,1H3,(H,26,27)
InChIKeyGTQDRXVFGUYBNP-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.95
Rot. Bonds6

About 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5169711) has the molecular formula C23H24BrNO3S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5169711
Molecular FormulaC23H24BrNO3S
Molecular Weight474.42 g/mol
Exact Mass473.07
IUPAC Name1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cc2ccccc2s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H24BrNO3S/c1-2-28-19-8-7-17(24)14-18(19)22(25-11-9-15(10-12-25)23(26)27)21-13-16-5-3-4-6-20(16)29-21/h3-8,13-15,22H,2,9-12H2,1H3,(H,26,27)
InChIKeyGTQDRXVFGUYBNP-UHFFFAOYSA-N
XLogP5.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5138377
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
CID 134701118
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3414870
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3303222
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5169711) is 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(Br)cc1C(c1cc2ccccc2s1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GTQDRXVFGUYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3S/c1-2-28-19-8-7-17(24)14-18(19)22(25-11-9-15(10-12-25)23(26)27)21-13-16-5-3-4-6-20(16)29-21/h3-8,13-15,22H,2,9-12H2,1H3,(H,26,27).
What are the key properties of 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5169711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).