3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid

C13H20N2O3S — CID 55245326

IUPAC3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-15(5-2)11(16)9-14(3)8-10-6-7-19-12(10)13(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyYLWUWEZMTXZNQH-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.75
Rot. Bonds7

About 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid

3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 55245326) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID55245326
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-15(5-2)11(16)9-14(3)8-10-6-7-19-12(10)13(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyYLWUWEZMTXZNQH-UHFFFAOYSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
2-[2-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 115462716
3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 113409388
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
2-[4-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345821
2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N,N-diethylacetamide
CID 54939161
3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 102994765
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246285
3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
CID 63641107

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid (CID 55245326) is 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid is CCN(CC)C(=O)CN(C)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is YLWUWEZMTXZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-15(5-2)11(16)9-14(3)8-10-6-7-19-12(10)13(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid?
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).