3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid

C15H19NO2S — CID 103230918

IUPAC3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H19NO2S/c1-4-15(2,3)16-9-11-10-7-5-6-8-12(10)19-13(11)14(17)18/h5-8,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyZTRMCVJLPPDUBS-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.88
Rot. Bonds5

About 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid

3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103230918) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103230918
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H19NO2S/c1-4-15(2,3)16-9-11-10-7-5-6-8-12(10)19-13(11)14(17)18/h5-8,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyZTRMCVJLPPDUBS-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103230918) is 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid is CCC(C)(C)NCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZTRMCVJLPPDUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-4-15(2,3)16-9-11-10-7-5-6-8-12(10)19-13(11)14(17)18/h5-8,16H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).