2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate

C13H12N2O3S — CID 649732

IUPAC2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate
SMILESO=C(NCCOC(=O)c1cccs1)c1cccnc1
InChIInChI=1S/C13H12N2O3S/c16-12(10-3-1-5-14-9-10)15-6-7-18-13(17)11-4-2-8-19-11/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyRQAPYZZJBBMLHB-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.73
Rot. Bonds5

About 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate

2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate (PubChem CID 649732) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate
PubChem CID649732
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate
SMILESO=C(NCCOC(=O)c1cccs1)c1cccnc1
InChIInChI=1S/C13H12N2O3S/c16-12(10-3-1-5-14-9-10)15-6-7-18-13(17)11-4-2-8-19-11/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyRQAPYZZJBBMLHB-UHFFFAOYSA-N
XLogP1.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate (CID 649732) is 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate is O=C(NCCOC(=O)c1cccs1)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate?
The InChIKey is RQAPYZZJBBMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-12(10-3-1-5-14-9-10)15-6-7-18-13(17)11-4-2-8-19-11/h1-5,8-9H,6-7H2,(H,15,16).
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate?
2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl thiophene-2-carboxylate is sourced from PubChem (CID 649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).