3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid

C14H21NO3S — CID 63745377

IUPAC3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
SMILESCCN(Cc1cccs1)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C14H21NO3S/c1-2-15(9-12-5-3-8-19-12)10-14(13(16)17)6-4-7-18-11-14/h3,5,8H,2,4,6-7,9-11H2,1H3,(H,16,17)
InChIKeyNJFGKMZPUVQCEI-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.45
Rot. Bonds6

About 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid

3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid (PubChem CID 63745377) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
PubChem CID63745377
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
SMILESCCN(Cc1cccs1)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C14H21NO3S/c1-2-15(9-12-5-3-8-19-12)10-14(13(16)17)6-4-7-18-11-14/h3,5,8H,2,4,6-7,9-11H2,1H3,(H,16,17)
InChIKeyNJFGKMZPUVQCEI-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
2-[1-[[ethyl(thiophen-2-ylmethyl)amino]methyl]cyclopropyl]acetic acid
CID 65497379
3-(2-thiophen-2-ylethyl)oxolane-3-carboxylic acid
CID 63774395
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
N-[(4-methylpiperidin-4-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 63122818
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440346
4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292955
1-cyclopropyl-2-[ethyl(thiophen-2-ylmethyl)amino]ethanone
CID 63914335
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
3-ethyl-1-(2-thiophen-2-ylethyl)cyclohexane-1-carboxylic acid
CID 65402707
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid (CID 63745377) is 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid is CCN(Cc1cccs1)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The InChIKey is NJFGKMZPUVQCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-15(9-12-5-3-8-19-12)10-14(13(16)17)6-4-7-18-11-14/h3,5,8H,2,4,6-7,9-11H2,1H3,(H,16,17).
What are the key properties of 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63745377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).