3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C16H19NO2S — CID 63864111

IUPAC3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1CC1CN(C)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-10-7-11(10)8-17(2)9-13-12-5-3-4-6-14(12)20-15(13)16(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyKRFPEYZDTXDYOG-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.69
Rot. Bonds5

About 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 63864111) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID63864111
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1CC1CN(C)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-10-7-11(10)8-17(2)9-13-12-5-3-4-6-14(12)20-15(13)16(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyKRFPEYZDTXDYOG-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 63864111) is 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is CC1CC1CN(C)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is KRFPEYZDTXDYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10-7-11(10)8-17(2)9-13-12-5-3-4-6-14(12)20-15(13)16(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63864111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).