1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid

C13H16BrNO4S — CID 119166113

IUPAC1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1c(C(=O)N2CCC(C(=O)O)CC2)sc(C)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-7-9(14)10(19-2)11(20-7)12(16)15-5-3-8(4-6-15)13(17)18/h8H,3-6H2,1-2H3,(H,17,18)
InChIKeyTXHFSNZEEKINKH-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.76
Rot. Bonds3

About 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid

1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid (PubChem CID 119166113) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
PubChem CID119166113
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1c(C(=O)N2CCC(C(=O)O)CC2)sc(C)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-7-9(14)10(19-2)11(20-7)12(16)15-5-3-8(4-6-15)13(17)18/h8H,3-6H2,1-2H3,(H,17,18)
InChIKeyTXHFSNZEEKINKH-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid (CID 119166113) is 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid is COc1c(C(=O)N2CCC(C(=O)O)CC2)sc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is TXHFSNZEEKINKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-7-9(14)10(19-2)11(20-7)12(16)15-5-3-8(4-6-15)13(17)18/h8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid?
1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).