diethylamino thiophene-2-carboxylate

C9H13NO2S — CID 102233924

IUPACdiethylamino thiophene-2-carboxylate
SMILESCCN(CC)OC(=O)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-3-10(4-2)12-9(11)8-6-5-7-13-8/h5-7H,3-4H2,1-2H3
InChIKeyGIMZZAGJCQTNGG-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.16
Rot. Bonds4

About diethylamino thiophene-2-carboxylate

diethylamino thiophene-2-carboxylate (PubChem CID 102233924) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is diethylamino thiophene-2-carboxylate.

Molecular Properties

Compound Namediethylamino thiophene-2-carboxylate
PubChem CID102233924
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namediethylamino thiophene-2-carboxylate
SMILESCCN(CC)OC(=O)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-3-10(4-2)12-9(11)8-6-5-7-13-8/h5-7H,3-4H2,1-2H3
InChIKeyGIMZZAGJCQTNGG-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylamino thiophene-2-carboxylate?
The IUPAC name of diethylamino thiophene-2-carboxylate (CID 102233924) is diethylamino thiophene-2-carboxylate.
What is the SMILES notation for diethylamino thiophene-2-carboxylate?
The canonical SMILES for diethylamino thiophene-2-carboxylate is CCN(CC)OC(=O)c1cccs1.
What is the InChIKey of diethylamino thiophene-2-carboxylate?
The InChIKey is GIMZZAGJCQTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-10(4-2)12-9(11)8-6-5-7-13-8/h5-7H,3-4H2,1-2H3.
What are the key properties of diethylamino thiophene-2-carboxylate?
diethylamino thiophene-2-carboxylate has a molecular weight of 199.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino thiophene-2-carboxylate is sourced from PubChem (CID 102233924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).