[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

C17H19NO3S — CID 3220264

IUPAC[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-12(2)15(21-17(20)14-9-6-10-22-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19)
InChIKeyRTEYXDQOYOCMSL-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.25
Rot. Bonds6

About [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 3220264) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID3220264
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-12(2)15(21-17(20)14-9-6-10-22-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19)
InChIKeyRTEYXDQOYOCMSL-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 3220264) is [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is RTEYXDQOYOCMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12(2)15(21-17(20)14-9-6-10-22-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19).
What are the key properties of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3220264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).