2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid

C13H13NO5S — CID 66837184

IUPAC2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C13H13NO5S/c1-9(14-7-13(15)16)19-8-11-6-10-4-2-3-5-12(10)20(11,17)18/h2-6,14H,1,7-8H2,(H,15,16)
InChIKeyDEKRMLDCIHUKSR-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.98
Rot. Bonds6

About 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid

2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid (PubChem CID 66837184) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
PubChem CID66837184
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
SMILESC=C(NCC(=O)O)OCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C13H13NO5S/c1-9(14-7-13(15)16)19-8-11-6-10-4-2-3-5-12(10)20(11,17)18/h2-6,14H,1,7-8H2,(H,15,16)
InChIKeyDEKRMLDCIHUKSR-UHFFFAOYSA-N
XLogP0.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
CID 144532145
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117179578
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
2-[(2-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 95454152
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
2-[(2-acetylphenyl)carbamoylamino]acetic acid
CID 39733019
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[1-(1,1-diaminoethoxy)ethenylamino]acetic acid
CID 87609871

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid (CID 66837184) is 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid is C=C(NCC(=O)O)OCC1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid?
The InChIKey is DEKRMLDCIHUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-9(14-7-13(15)16)19-8-11-6-10-4-2-3-5-12(10)20(11,17)18/h2-6,14H,1,7-8H2,(H,15,16).
What are the key properties of 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid?
2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid is sourced from PubChem (CID 66837184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).