3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid

C16H21NO2S — CID 103266777

IUPAC3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)CCNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-16(2,3)8-9-17-10-12-11-6-4-5-7-13(11)20-14(12)15(18)19/h4-7,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyKAJLGGFUFYLWLV-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.13
Rot. Bonds5

About 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103266777) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103266777
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)CCNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-16(2,3)8-9-17-10-12-11-6-4-5-7-13(11)20-14(12)15(18)19/h4-7,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyKAJLGGFUFYLWLV-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106238437
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-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid (CID 103266777) is 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid is CC(C)(C)CCNCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is KAJLGGFUFYLWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)8-9-17-10-12-11-6-4-5-7-13(11)20-14(12)15(18)19/h4-7,17H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103266777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).