[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate

C17H19NO3S — CID 6710144

IUPAC[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)18-15(19)14(13-10-7-11-22-13)21-16(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,18,19)
InChIKeyUQGRMXLALSKXAN-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.56
Rot. Bonds4

About [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate

[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate (PubChem CID 6710144) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
PubChem CID6710144
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)18-15(19)14(13-10-7-11-22-13)21-16(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,18,19)
InChIKeyUQGRMXLALSKXAN-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
N-tert-butyl-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]acetamide
CID 113293230
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
CID 3220275
4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
CID 70083216
[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 176691381
3-tert-butyl-1-(2-hydroxy-2-thiophen-2-ylethyl)-1-methylurea
CID 110663757
N-tert-butyl-2-(dithiophen-2-ylmethylamino)acetamide
CID 115356281
tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
CID 154708926
1-hydroxybutyl benzoate
CID 23042733

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate (CID 6710144) is [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate is CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1cccs1.
What is the InChIKey of [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate?
The InChIKey is UQGRMXLALSKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,3)18-15(19)14(13-10-7-11-22-13)21-16(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,18,19).
What are the key properties of [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate?
[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate has a molecular weight of 317.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate is sourced from PubChem (CID 6710144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).