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

C11H17NO2S — CID 63640914

IUPAC3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-8(2)6-12(3)7-9-4-5-15-10(9)11(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyILUCFSMNXRLZRJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.53
Rot. Bonds5

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

3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 63640914) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID63640914
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-8(2)6-12(3)7-9-4-5-15-10(9)11(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyILUCFSMNXRLZRJ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246483
3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 113409388
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
CID 107770142
2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
CID 105345659
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 158345338

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid (CID 63640914) is 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)CN(C)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ILUCFSMNXRLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(2)6-12(3)7-9-4-5-15-10(9)11(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).