3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C12H19NO3S — CID 103254041

IUPAC3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCOCC(NCc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C12H19NO3S/c1-8(2)10(7-16-3)13-6-9-4-5-17-11(9)12(14)15/h4-5,8,10,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyPRULUDQMDRTZLP-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.21
Rot. Bonds7

About 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103254041) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103254041
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCOCC(NCc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C12H19NO3S/c1-8(2)10(7-16-3)13-6-9-4-5-17-11(9)12(14)15/h4-5,8,10,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyPRULUDQMDRTZLP-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103240321
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63641559
3-[[(2-methoxyphenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103231846

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103254041) is 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is COCC(NCc1ccsc1C(=O)O)C(C)C.
What is the InChIKey of 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PRULUDQMDRTZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(2)10(7-16-3)13-6-9-4-5-17-11(9)12(14)15/h4-5,8,10,13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103254041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).