4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid

C14H17NO2S2 — CID 114136342

IUPAC4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCc1ccc(CNCc2cc(C(=O)O)sc2C)s1
InChIInChI=1S/C14H17NO2S2/c1-3-11-4-5-12(19-11)8-15-7-10-6-13(14(16)17)18-9(10)2/h4-6,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyXWHSKYPJGCZLOP-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.67
Rot. Bonds6

About 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 114136342) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID114136342
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCc1ccc(CNCc2cc(C(=O)O)sc2C)s1
InChIInChI=1S/C14H17NO2S2/c1-3-11-4-5-12(19-11)8-15-7-10-6-13(14(16)17)18-9(10)2/h4-6,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyXWHSKYPJGCZLOP-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114180539
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
5-methyl-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103241491
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
CID 22246758
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242358

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 114136342) is 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid is CCc1ccc(CNCc2cc(C(=O)O)sc2C)s1.
What is the InChIKey of 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XWHSKYPJGCZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-3-11-4-5-12(19-11)8-15-7-10-6-13(14(16)17)18-9(10)2/h4-6,15H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 295.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114136342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).