2-acetamido-3-thiophen-3-ylprop-2-enoic acid

C9H9NO3S — CID 818838

IUPAC2-acetamido-3-thiophen-3-ylprop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccsc1)C(=O)O
InChIInChI=1S/C9H9NO3S/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeySQJBLXUDQHJGCT-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.31
Rot. Bonds3

About 2-acetamido-3-thiophen-3-ylprop-2-enoic acid

2-acetamido-3-thiophen-3-ylprop-2-enoic acid (PubChem CID 818838) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-acetamido-3-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-thiophen-3-ylprop-2-enoic acid
PubChem CID818838
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-acetamido-3-thiophen-3-ylprop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccsc1)C(=O)O
InChIInChI=1S/C9H9NO3S/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeySQJBLXUDQHJGCT-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.31
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-acetamido-3-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of 2-acetamido-3-thiophen-3-ylprop-2-enoic acid (CID 818838) is 2-acetamido-3-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-thiophen-3-ylprop-2-enoic acid is CC(=O)NC(=Cc1ccsc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-thiophen-3-ylprop-2-enoic acid?
The InChIKey is SQJBLXUDQHJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-thiophen-3-ylprop-2-enoic acid?
2-acetamido-3-thiophen-3-ylprop-2-enoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 818838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).