1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C20H24BrNO5S — CID 5039045

IUPAC1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C20H24BrNO5S/c1-25-14-7-6-13(18(26-2)19(14)27-3)17(15-8-9-16(21)28-15)22-10-4-5-12(11-22)20(23)24/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyVEWHABLKGMGESS-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.42
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5039045) has the molecular formula C20H24BrNO5S and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5039045
Molecular FormulaC20H24BrNO5S
Molecular Weight470.39 g/mol
Exact Mass469.06
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C20H24BrNO5S/c1-25-14-7-6-13(18(26-2)19(14)27-3)17(15-8-9-16(21)28-15)22-10-4-5-12(11-22)20(23)24/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyVEWHABLKGMGESS-UHFFFAOYSA-N
XLogP4.42
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
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-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5039045) is 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VEWHABLKGMGESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO5S/c1-25-14-7-6-13(18(26-2)19(14)27-3)17(15-8-9-16(21)28-15)22-10-4-5-12(11-22)20(23)24/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,24).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 470.39 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5039045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).