2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid

C9H9NO3S — CID 3322962

IUPAC2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid
SMILESO=C(O)CNC(=O)C=Cc1cccs1
InChIInChI=1S/C9H9NO3S/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyMOXKUVISCJLCGN-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.96
Rot. Bonds4

About 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid

2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid (PubChem CID 3322962) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid
PubChem CID3322962
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid
SMILESO=C(O)CNC(=O)C=Cc1cccs1
InChIInChI=1S/C9H9NO3S/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyMOXKUVISCJLCGN-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid?
The IUPAC name of 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid (CID 3322962) is 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid.
What is the SMILES notation for 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid?
The canonical SMILES for 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid is O=C(O)CNC(=O)C=Cc1cccs1.
What is the InChIKey of 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid?
The InChIKey is MOXKUVISCJLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13).
What are the key properties of 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid?
2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid has a molecular weight of 211.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-ylprop-2-enoylamino)acetic acid is sourced from PubChem (CID 3322962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).