3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid

C15H17NO3S — CID 43542327

IUPAC3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1COCCN1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-10-9-19-7-6-16(10)8-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyGBTAZEUXRCUXIY-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.82
Rot. Bonds3

About 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43542327) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43542327
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1COCCN1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-10-9-19-7-6-16(10)8-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyGBTAZEUXRCUXIY-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364898
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 62996399
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479
3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 63003959
(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513715
3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 61403458
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 43542327) is 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid is CC1COCCN1Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is GBTAZEUXRCUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-9-19-7-6-16(10)8-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43542327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).