1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid

C19H23NO4S — CID 5030213

IUPAC1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccsc2)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-15-5-6-16(17(10-15)24-2)18(14-7-9-25-12-14)20-8-3-4-13(11-20)19(21)22/h5-7,9-10,12-13,18H,3-4,8,11H2,1-2H3,(H,21,22)
InChIKeyWTFRQTLHPIGGAG-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.65
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 5030213) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID5030213
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccsc2)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-15-5-6-16(17(10-15)24-2)18(14-7-9-25-12-14)20-8-3-4-13(11-20)19(21)22/h5-7,9-10,12-13,18H,3-4,8,11H2,1-2H3,(H,21,22)
InChIKeyWTFRQTLHPIGGAG-UHFFFAOYSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid (CID 5030213) is 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccsc2)N2CCCC(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is WTFRQTLHPIGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-15-5-6-16(17(10-15)24-2)18(14-7-9-25-12-14)20-8-3-4-13(11-20)19(21)22/h5-7,9-10,12-13,18H,3-4,8,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5030213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).