[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate

C13H13NO3S2 — CID 648929

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13NO3S2/c1-9(17-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-18-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyXTLRUEUPVYVOTJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.67
Rot. Bonds5

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate (PubChem CID 648929) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
PubChem CID648929
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13NO3S2/c1-9(17-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-18-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyXTLRUEUPVYVOTJ-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate (CID 648929) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The InChIKey is XTLRUEUPVYVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-9(17-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-18-10/h2-7,9H,8H2,1H3,(H,14,15).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 648929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).