[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate

C16H17NO3S — CID 725009

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(2)12-6-3-4-7-13(12)17-15(18)10-20-16(19)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyMXHCHBHXBIZUKO-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.67
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate (PubChem CID 725009) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate
PubChem CID725009
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(2)12-6-3-4-7-13(12)17-15(18)10-20-16(19)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyMXHCHBHXBIZUKO-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 733915
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
[2-oxo-2-(2-propan-2-ylanilino)ethyl] pyridine-3-carboxylate
CID 1088668
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 18076313
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834198
[2-oxo-2-(2-propan-2-ylanilino)ethyl] cyclopropanecarboxylate
CID 2488778
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186
[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate (CID 725009) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate?
The InChIKey is MXHCHBHXBIZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(2)12-6-3-4-7-13(12)17-15(18)10-20-16(19)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 725009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).