[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C18H21NO3S — CID 2337059

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)14-4-6-15(7-5-14)19-16(20)11-22-17(21)10-13-8-9-23-12-13/h4-9,12H,10-11H2,1-3H3,(H,19,20)
InChIKeyGMDARQFDKWHTSN-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.77
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2337059) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2337059
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)14-4-6-15(7-5-14)19-16(20)11-22-17(21)10-13-8-9-23-12-13/h4-9,12H,10-11H2,1-3H3,(H,19,20)
InChIKeyGMDARQFDKWHTSN-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2078588
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2091944
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2336809
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
2-Oxo-2-(phenylamino)ethyl thiophen-3-ylacetate
CID 2338161
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-3-ylacetate
CID 2354782
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2361828
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2379693
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
N-(3,4-dimethylphenyl)-4-thiophen-2-yloxane-4-carboxamide
CID 7243578

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2337059) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is CC(C)(C)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is GMDARQFDKWHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(2,3)14-4-6-15(7-5-14)19-16(20)11-22-17(21)10-13-8-9-23-12-13/h4-9,12H,10-11H2,1-3H3,(H,19,20).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 331.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2337059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).