3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid

C14H15NO2S — CID 117042928

IUPAC3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
SMILESCN(c1csc2ccccc12)C1CC(C(=O)O)C1
InChIInChI=1S/C14H15NO2S/c1-15(10-6-9(7-10)14(16)17)12-8-18-13-5-3-2-4-11(12)13/h2-5,8-10H,6-7H2,1H3,(H,16,17)
InChIKeyAUNUNMFNRWVRDP-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.20
Rot. Bonds3

About 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid

3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 117042928) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
PubChem CID117042928
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
SMILESCN(c1csc2ccccc12)C1CC(C(=O)O)C1
InChIInChI=1S/C14H15NO2S/c1-15(10-6-9(7-10)14(16)17)12-8-18-13-5-3-2-4-11(12)13/h2-5,8-10H,6-7H2,1H3,(H,16,17)
InChIKeyAUNUNMFNRWVRDP-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-yl)-2-hydroxy-N-methylacetamide
CID 115139778
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391837
4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
CID 115235591
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
N-(1-benzothiophen-3-yl)-N-methyl-2-(methylamino)acetamide
CID 115151908
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
CID 134705782
cis-(1R,3S)-3-(1-benzothiophene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 106320846
3-(4-tert-butyl-N-methylanilino)cyclobutane-1-carboxylic acid
CID 117042841
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
2-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methylbutanamide
CID 115186945
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid (CID 117042928) is 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid is CN(c1csc2ccccc12)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is AUNUNMFNRWVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-15(10-6-9(7-10)14(16)17)12-8-18-13-5-3-2-4-11(12)13/h2-5,8-10H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid?
3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).