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

C13H20N2O3S — CID 113409388

IUPAC3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CNC(=O)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)6-14-11(16)8-15(3)7-10-4-5-19-12(10)13(17)18/h4-5,9H,6-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKDAOXDSIUPHHLF-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.65
Rot. Bonds7

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

3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 113409388) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID113409388
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CNC(=O)CN(C)Cc1ccsc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)6-14-11(16)8-15(3)7-10-4-5-19-12(10)13(17)18/h4-5,9H,6-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKDAOXDSIUPHHLF-UHFFFAOYSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 86976781
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 78793300
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246483
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 112685371
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107878631
2-[(2-cyano-5-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107902919
2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (CID 113409388) is 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is CC(C)CNC(=O)CN(C)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is KDAOXDSIUPHHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)6-14-11(16)8-15(3)7-10-4-5-19-12(10)13(17)18/h4-5,9H,6-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 113409388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).