5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid

C12H19NO4S — CID 114164019

IUPAC5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
SMILESCOCCC(C)(O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H19NO4S/c1-12(16,3-4-17-2)8-13-6-10-5-9(7-18-10)11(14)15/h5,7,13,16H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyKVNKXSQRCHOQTP-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.32
Rot. Bonds8

About 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid

5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid (PubChem CID 114164019) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
PubChem CID114164019
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
SMILESCOCCC(C)(O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H19NO4S/c1-12(16,3-4-17-2)8-13-6-10-5-9(7-18-10)11(14)15/h5,7,13,16H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyKVNKXSQRCHOQTP-UHFFFAOYSA-N
XLogP1.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid (CID 114164019) is 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid is COCCC(C)(O)CNCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is KVNKXSQRCHOQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(16,3-4-17-2)8-13-6-10-5-9(7-18-10)11(14)15/h5,7,13,16H,3-4,6,8H2,1-2H3,(H,14,15).
What are the key properties of 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid?
5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 114164019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).