3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

C17H21NO2S — CID 103250798

IUPAC3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1(CNCc2c(C(=O)O)sc3ccccc23)CCCC1
InChIInChI=1S/C17H21NO2S/c1-17(8-4-5-9-17)11-18-10-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,18H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyLMGYBJNISGUYOB-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.27
Rot. Bonds5

About 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103250798) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103250798
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1(CNCc2c(C(=O)O)sc3ccccc23)CCCC1
InChIInChI=1S/C17H21NO2S/c1-17(8-4-5-9-17)11-18-10-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,18H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyLMGYBJNISGUYOB-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[[(3,3-dimethylcyclopentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103267306
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103250798) is 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is CC1(CNCc2c(C(=O)O)sc3ccccc23)CCCC1.
What is the InChIKey of 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LMGYBJNISGUYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(8-4-5-9-17)11-18-10-13-12-6-2-3-7-14(12)21-15(13)16(19)20/h2-3,6-7,18H,4-5,8-11H2,1H3,(H,19,20).
What are the key properties of 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103250798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).