4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid

C9H9NO3S — CID 2732030

IUPAC4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCc1cccs1
InChIInChI=1S/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyNZEAPUCKLFNTCN-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.01
Rot. Bonds4

About 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid

4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid (PubChem CID 2732030) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
PubChem CID2732030
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCc1cccs1
InChIInChI=1S/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKeyNZEAPUCKLFNTCN-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid (CID 2732030) is 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid is O=C(O)C=CC(=O)NCc1cccs1.
What is the InChIKey of 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The InChIKey is NZEAPUCKLFNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 2732030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).