[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate

C16H16ClNO3S — CID 9107360

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-11(2)18(12-6-4-3-5-7-12)15(19)10-21-16(20)13-8-9-14(17)22-13/h3-9,11H,10H2,1-2H3
InChIKeyQSEDQGXOOCTXFZ-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 9107360) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate
PubChem CID9107360
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-11(2)18(12-6-4-3-5-7-12)15(19)10-21-16(20)13-8-9-14(17)22-13/h3-9,11H,10H2,1-2H3
InChIKeyQSEDQGXOOCTXFZ-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate 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 [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate (CID 9107360) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate is CC(C)N(C(=O)COC(=O)c1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is QSEDQGXOOCTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-11(2)18(12-6-4-3-5-7-12)15(19)10-21-16(20)13-8-9-14(17)22-13/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 9107360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).