3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid

C12H19NO2S — CID 103244165

IUPAC3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(NCc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C12H19NO2S/c1-4-10(8(2)3)13-7-9-5-6-16-11(9)12(14)15/h5-6,8,10,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyKVAPOPDZXBSWNM-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.97
Rot. Bonds6

About 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid

3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103244165) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103244165
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(NCc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C12H19NO2S/c1-4-10(8(2)3)13-7-9-5-6-16-11(9)12(14)15/h5-6,8,10,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyKVAPOPDZXBSWNM-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methylpentan-3-ylamino)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-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103254041
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid (CID 103244165) is 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid is CCC(NCc1ccsc1C(=O)O)C(C)C.
What is the InChIKey of 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is KVAPOPDZXBSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-10(8(2)3)13-7-9-5-6-16-11(9)12(14)15/h5-6,8,10,13H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103244165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).