2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid

C14H13NO2S — CID 79284223

IUPAC2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C14H13NO2S/c1-2-7-15(9-14(16)17)8-11-10-18-13-6-4-3-5-12(11)13/h1,3-6,10H,7-9H2,(H,16,17)
InChIKeyFLHMRRPHKUKJDP-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid

2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79284223) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid
PubChem CID79284223
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C14H13NO2S/c1-2-7-15(9-14(16)17)8-11-10-18-13-6-4-3-5-12(11)13/h1,3-6,10H,7-9H2,(H,16,17)
InChIKeyFLHMRRPHKUKJDP-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[prop-2-ynyl(quinolin-4-ylmethyl)amino]acetic acid
CID 79284539
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid (CID 79284223) is 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)Cc1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is FLHMRRPHKUKJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-2-7-15(9-14(16)17)8-11-10-18-13-6-4-3-5-12(11)13/h1,3-6,10H,7-9H2,(H,16,17).
What are the key properties of 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid?
2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79284223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).