4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C14H21NO3S — CID 103261156

IUPAC4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOC(C)(C)C1
InChIInChI=1S/C14H21NO3S/c1-9-10(6-12(19-9)13(16)17)8-15-11-4-5-18-14(2,3)7-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyCKJSJQCEIOMNJU-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.80
Rot. Bonds4

About 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103261156) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103261156
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCOC(C)(C)C1
InChIInChI=1S/C14H21NO3S/c1-9-10(6-12(19-9)13(16)17)8-15-11-4-5-18-14(2,3)7-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyCKJSJQCEIOMNJU-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid hydrochloride
CID 137951220
ethyl 4H,5H,6H,7H-thieno(2,3-c)pyridine-2-carboxylate
CID 58157529
4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid hydrochloride
CID 68643989
5-[(1-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623397
5-{[(1-Methyl-3-phenylpropyl)amino]methyl}thiophene-2-carboxylic acid
CID 6623435
5-Methyl-4-[[3-(oxolan-2-yl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 136550788
4-[[3-(2-Methoxycyclopentyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 136550804
4-[[(2R)-2-(methoxymethyl)-2-methylmorpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 164641944
4H,5H,6H,7H-Thieno[2,3-c]pyridine-2-carboxylic acid
CID 18377417
5-Methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80727580
4-[[2-(4-Fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103231991
4-[[2-(2-Fluorophenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103233418

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103261156) is 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1CCOC(C)(C)C1.
What is the InChIKey of 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CKJSJQCEIOMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9-10(6-12(19-9)13(16)17)8-15-11-4-5-18-14(2,3)7-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103261156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).