2-(1-benzothiophen-3-ylmethylamino)acetic acid

C11H11NO2S — CID 62699978

IUPAC2-(1-benzothiophen-3-ylmethylamino)acetic acid
SMILESO=C(O)CNCc1csc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)6-12-5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeySKDZOIBZQXALKF-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.08
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethylamino)acetic acid

2-(1-benzothiophen-3-ylmethylamino)acetic acid (PubChem CID 62699978) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylamino)acetic acid
PubChem CID62699978
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(1-benzothiophen-3-ylmethylamino)acetic acid
SMILESO=C(O)CNCc1csc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)6-12-5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeySKDZOIBZQXALKF-UHFFFAOYSA-N
XLogP2.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
[1-[(1-benzothiophen-3-ylmethylamino)methyl]cyclopropyl]methanol
CID 79479191
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)acetic acid (CID 62699978) is 2-(1-benzothiophen-3-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylamino)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylamino)acetic acid is O=C(O)CNCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylamino)acetic acid?
The InChIKey is SKDZOIBZQXALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(14)6-12-5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14).
What are the key properties of 2-(1-benzothiophen-3-ylmethylamino)acetic acid?
2-(1-benzothiophen-3-ylmethylamino)acetic acid has a molecular weight of 221.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylamino)acetic acid is sourced from PubChem (CID 62699978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).