5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid

C12H20N2O3S — CID 106145745

IUPAC5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCN(C)CC(C)(O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H20N2O3S/c1-12(17,8-14(2)3)7-13-5-10-4-9(6-18-10)11(15)16/h4,6,13,17H,5,7-8H2,1-3H3,(H,15,16)
InChIKeyARRDVTKLAIZAMQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.85
Rot. Bonds7

About 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 106145745) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID106145745
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCN(C)CC(C)(O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H20N2O3S/c1-12(17,8-14(2)3)7-13-5-10-4-9(6-18-10)11(15)16/h4,6,13,17H,5,7-8H2,1-3H3,(H,15,16)
InChIKeyARRDVTKLAIZAMQ-UHFFFAOYSA-N
XLogP0.85
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid (CID 106145745) is 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid is CN(C)CC(C)(O)CNCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is ARRDVTKLAIZAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(17,8-14(2)3)7-13-5-10-4-9(6-18-10)11(15)16/h4,6,13,17H,5,7-8H2,1-3H3,(H,15,16).
What are the key properties of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 106145745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).