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

C19H23NO4S — CID 3347577

IUPAC1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccs2)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-14-7-8-15(16(11-14)24-2)18(17-6-4-10-25-17)20-9-3-5-13(12-20)19(21)22/h4,6-8,10-11,13,18H,3,5,9,12H2,1-2H3,(H,21,22)
InChIKeyXGTLZQFBGXQLGV-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.65
Rot. Bonds6

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

1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3347577) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3347577
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccs2)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-23-14-7-8-15(16(11-14)24-2)18(17-6-4-10-25-17)20-9-3-5-13(12-20)19(21)22/h4,6-8,10-11,13,18H,3,5,9,12H2,1-2H3,(H,21,22)
InChIKeyXGTLZQFBGXQLGV-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-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030213
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
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-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3977466
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid (CID 3347577) is 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid is COc1ccc(C(c2cccs2)N2CCCC(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is XGTLZQFBGXQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-14-7-8-15(16(11-14)24-2)18(17-6-4-10-25-17)20-9-3-5-13(12-20)19(21)22/h4,6-8,10-11,13,18H,3,5,9,12H2,1-2H3,(H,21,22).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-thiophen-2-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-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3347577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).