3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid

C13H13NO2S — CID 117178191

IUPAC3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CNC3CC3)csc2c1
InChIInChI=1S/C13H13NO2S/c15-13(16)8-1-4-11-9(6-14-10-2-3-10)7-17-12(11)5-8/h1,4-5,7,10,14H,2-3,6H2,(H,15,16)
InChIKeyJWMWNQNAHHSMAZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.85
Rot. Bonds4

About 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid

3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 117178191) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid
PubChem CID117178191
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CNC3CC3)csc2c1
InChIInChI=1S/C13H13NO2S/c15-13(16)8-1-4-11-9(6-14-10-2-3-10)7-17-12(11)5-8/h1,4-5,7,10,14H,2-3,6H2,(H,15,16)
InChIKeyJWMWNQNAHHSMAZ-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-[(cyclopropylamino)methyl]-1-benzothiophen-5-ol
CID 117174646
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid (CID 117178191) is 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(CNC3CC3)csc2c1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is JWMWNQNAHHSMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)8-1-4-11-9(6-14-10-2-3-10)7-17-12(11)5-8/h1,4-5,7,10,14H,2-3,6H2,(H,15,16).
What are the key properties of 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid?
3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 117178191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).