1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

C21H19Cl2NO2S — CID 3947494

IUPAC1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO2S/c22-14-8-9-15(16(23)12-14)20(24-10-4-3-6-17(24)21(25)26)19-11-13-5-1-2-7-18(13)27-19/h1-2,5,7-9,11-12,17,20H,3-4,6,10H2,(H,25,26)
InChIKeyPCXNBOPXXXJSPD-UHFFFAOYSA-N
MW420.36 g/mol
LogP6.24
Rot. Bonds4

About 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3947494) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3947494
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO2S/c22-14-8-9-15(16(23)12-14)20(24-10-4-3-6-17(24)21(25)26)19-11-13-5-1-2-7-18(13)27-19/h1-2,5,7-9,11-12,17,20H,3-4,6,10H2,(H,25,26)
InChIKeyPCXNBOPXXXJSPD-UHFFFAOYSA-N
XLogP6.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839
1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954892
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (CID 3947494) is 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PCXNBOPXXXJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c22-14-8-9-15(16(23)12-14)20(24-10-4-3-6-17(24)21(25)26)19-11-13-5-1-2-7-18(13)27-19/h1-2,5,7-9,11-12,17,20H,3-4,6,10H2,(H,25,26).
What are the key properties of 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 420.36 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3947494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).