5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid

C11H14N2O2S — CID 63377933

IUPAC5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CC#N)N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C11H14N2O2S/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h3-4,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyBNXOEPMDJUKCRC-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.18
Rot. Bonds5

About 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid

5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 63377933) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID63377933
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CC#N)N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C11H14N2O2S/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h3-4,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyBNXOEPMDJUKCRC-UHFFFAOYSA-N
XLogP2.18
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-cyanopropan-2-yl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63223323
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 103189702
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377850
5-[[2-(dimethylamino)ethyl-propylamino]methyl]thiophene-2-carboxylic acid
CID 63377960
5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 63378189
3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
CID 112631310
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377922
4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974377
5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
CID 55269530
3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]butanenitrile
CID 63223350
5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377803
5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
CID 63378033

Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid (CID 63377933) is 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid is CC(CC#N)N(C)Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is BNXOEPMDJUKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h3-4,8H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).