2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid

C14H17NO4S — CID 124516113

IUPAC2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)[C@H]1CSc2ccccc21
InChIInChI=1S/C14H17NO4S/c1-19-7-6-15(8-13(16)17)14(18)11-9-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyCMBJJDMCSXGWKV-NSHDSACASA-N
MW295.36 g/mol
LogP1.44
Rot. Bonds6

About 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid

2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 124516113) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID124516113
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)[C@H]1CSc2ccccc21
InChIInChI=1S/C14H17NO4S/c1-19-7-6-15(8-13(16)17)14(18)11-9-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyCMBJJDMCSXGWKV-NSHDSACASA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid (CID 124516113) is 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)[C@H]1CSc2ccccc21.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is CMBJJDMCSXGWKV-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-7-6-15(8-13(16)17)14(18)11-9-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid?
2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 124516113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).