2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid

C14H19NO3S — CID 79221506

IUPAC2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)CC1CSc2ccccc21
InChIInChI=1S/C14H19NO3S/c1-18-7-6-15(9-14(16)17)8-11-10-19-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyGNKRCQVWMQGZDW-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.91
Rot. Bonds7

About 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid

2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid (PubChem CID 79221506) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid
PubChem CID79221506
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)CC1CSc2ccccc21
InChIInChI=1S/C14H19NO3S/c1-18-7-6-15(9-14(16)17)8-11-10-19-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyGNKRCQVWMQGZDW-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid (CID 79221506) is 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)CC1CSc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid?
The InChIKey is GNKRCQVWMQGZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-7-6-15(9-14(16)17)8-11-10-19-13-5-3-2-4-12(11)13/h2-5,11H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid?
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 79221506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).