[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate

C15H17NO3S2 — CID 654357

IUPAC[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIInChI=1S/C15H17NO3S2/c1-10(2)13(19-15(18)12-6-4-8-21-12)14(17)16-9-11-5-3-7-20-11/h3-8,10,13H,9H2,1-2H3,(H,16,17)
InChIKeyYRMWNJJGZIIGOS-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.31
Rot. Bonds6

About [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate

[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate (PubChem CID 654357) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate
PubChem CID654357
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIInChI=1S/C15H17NO3S2/c1-10(2)13(19-15(18)12-6-4-8-21-12)14(17)16-9-11-5-3-7-20-11/h3-8,10,13H,9H2,1-2H3,(H,16,17)
InChIKeyYRMWNJJGZIIGOS-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-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 [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate (CID 654357) is [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate is CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1.
What is the InChIKey of [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate?
The InChIKey is YRMWNJJGZIIGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-10(2)13(19-15(18)12-6-4-8-21-12)14(17)16-9-11-5-3-7-20-11/h3-8,10,13H,9H2,1-2H3,(H,16,17).
What are the key properties of [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate?
[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 654357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).