3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid

C16H19NO3S — CID 103242475

IUPAC3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCCC1CCCO1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-13(12-5-1-2-6-14(12)21-15)10-17-8-7-11-4-3-9-20-11/h1-2,5-6,11,17H,3-4,7-10H2,(H,18,19)
InChIKeyCEYZXAZXKACUPY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.26
Rot. Bonds6

About 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103242475) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103242475
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CNCCC1CCCO1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-13(12-5-1-2-6-14(12)21-15)10-17-8-7-11-4-3-9-20-11/h1-2,5-6,11,17H,3-4,7-10H2,(H,18,19)
InChIKeyCEYZXAZXKACUPY-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
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
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 62996399
2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285313
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
methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
CID 64567904
3-[[(3,3-dimethylcyclopentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103267306
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103242475) is 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CNCCC1CCCO1.
What is the InChIKey of 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is CEYZXAZXKACUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16(19)15-13(12-5-1-2-6-14(12)21-15)10-17-8-7-11-4-3-9-20-11/h1-2,5-6,11,17H,3-4,7-10H2,(H,18,19).
What are the key properties of 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103242475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).