1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate

C14H17NO5S — CID 7851608

IUPAC1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C14H17NO5S/c1-3-19-13(17)6-7-14(18)20-9-12(16)15-10(2)11-5-4-8-21-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyNRGDMUNKLNGMML-FGEFZZPRSA-N
MW311.36 g/mol
LogP1.59
Rot. Bonds7

About 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate (PubChem CID 7851608) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate
PubChem CID7851608
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C14H17NO5S/c1-3-19-13(17)6-7-14(18)20-9-12(16)15-10(2)11-5-4-8-21-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyNRGDMUNKLNGMML-FGEFZZPRSA-N
XLogP1.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate (CID 7851608) is 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)N[C@@H](C)c1cccs1.
What is the InChIKey of 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate?
The InChIKey is NRGDMUNKLNGMML-FGEFZZPRSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-19-13(17)6-7-14(18)20-9-12(16)15-10(2)11-5-4-8-21-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)/b7-6+/t10-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate has a molecular weight of 311.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 7851608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).