2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid

C13H13NO3S — CID 144532145

IUPAC2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OCc1cc2ccccc2s1
InChIInChI=1S/C13H13NO3S/c1-9(14-7-13(15)16)17-8-11-6-10-4-2-3-5-12(10)18-11/h2-6,14H,1,7-8H2,(H,15,16)
InChIKeyCDPSRDCUJZYBCN-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.56
Rot. Bonds6

About 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid

2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid (PubChem CID 144532145) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
PubChem CID144532145
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OCc1cc2ccccc2s1
InChIInChI=1S/C13H13NO3S/c1-9(14-7-13(15)16)17-8-11-6-10-4-2-3-5-12(10)18-11/h2-6,14H,1,7-8H2,(H,15,16)
InChIKeyCDPSRDCUJZYBCN-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid (CID 144532145) is 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid is C=C(NCC(=O)O)OCc1cc2ccccc2s1.
What is the InChIKey of 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid?
The InChIKey is CDPSRDCUJZYBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9(14-7-13(15)16)17-8-11-6-10-4-2-3-5-12(10)18-11/h2-6,14H,1,7-8H2,(H,15,16).
What are the key properties of 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid?
2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid is sourced from PubChem (CID 144532145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).