4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid

C13H17NO2S — CID 79221635

IUPAC4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c15-13(16)6-3-7-14-8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,10,14H,3,6-9H2,(H,15,16)
InChIKeySRGOGGMYPYKYFS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.33
Rot. Bonds6

About 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid

4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid (PubChem CID 79221635) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
PubChem CID79221635
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c15-13(16)6-3-7-14-8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,10,14H,3,6-9H2,(H,15,16)
InChIKeySRGOGGMYPYKYFS-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid (CID 79221635) is 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid is O=C(O)CCCNCC1CSc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid?
The InChIKey is SRGOGGMYPYKYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(16)6-3-7-14-8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,10,14H,3,6-9H2,(H,15,16).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid?
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 79221635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).