3-(1-benzothiophen-3-ylamino)propanoic acid

C11H11NO2S — CID 66872708

IUPAC3-(1-benzothiophen-3-ylamino)propanoic acid
SMILESO=C(O)CCNc1csc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)5-6-12-9-7-15-10-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeyXKTDSBYNVWRQOS-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.79
Rot. Bonds4

About 3-(1-benzothiophen-3-ylamino)propanoic acid

3-(1-benzothiophen-3-ylamino)propanoic acid (PubChem CID 66872708) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylamino)propanoic acid
PubChem CID66872708
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(1-benzothiophen-3-ylamino)propanoic acid
SMILESO=C(O)CCNc1csc2ccccc12
InChIInChI=1S/C11H11NO2S/c13-11(14)5-6-12-9-7-15-10-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeyXKTDSBYNVWRQOS-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylamino)propanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylamino)propanoic acid (CID 66872708) is 3-(1-benzothiophen-3-ylamino)propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylamino)propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylamino)propanoic acid is O=C(O)CCNc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylamino)propanoic acid?
The InChIKey is XKTDSBYNVWRQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-11(14)5-6-12-9-7-15-10-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14).
What are the key properties of 3-(1-benzothiophen-3-ylamino)propanoic acid?
3-(1-benzothiophen-3-ylamino)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylamino)propanoic acid is sourced from PubChem (CID 66872708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).