2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid

C16H20N2O3S — CID 122039139

IUPAC2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cc2ccccc2s1)C(C)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-11(16(20)21)18(8-7-17-12(2)19)10-14-9-13-5-3-4-6-15(13)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPJAZAFZLCHLPGQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid

2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 122039139) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
PubChem CID122039139
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cc2ccccc2s1)C(C)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-11(16(20)21)18(8-7-17-12(2)19)10-14-9-13-5-3-4-6-15(13)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPJAZAFZLCHLPGQ-UHFFFAOYSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid (CID 122039139) is 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid is CC(=O)NCCN(Cc1cc2ccccc2s1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid?
The InChIKey is PJAZAFZLCHLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(16(20)21)18(8-7-17-12(2)19)10-14-9-13-5-3-4-6-15(13)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid?
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 122039139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).