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

C13H13NO4S — CID 651235

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
SMILESCC(OC(=O)c1ccco1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13NO4S/c1-9(18-13(16)11-5-2-6-17-11)12(15)14-8-10-4-3-7-19-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyCRNWUJFVGQNUKL-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.20
Rot. Bonds5

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

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate (PubChem CID 651235) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
PubChem CID651235
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
SMILESCC(OC(=O)c1ccco1)C(=O)NCc1cccs1
InChIInChI=1S/C13H13NO4S/c1-9(18-13(16)11-5-2-6-17-11)12(15)14-8-10-4-3-7-19-10/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyCRNWUJFVGQNUKL-UHFFFAOYSA-N
XLogP2.20
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[1-(4-fluorophenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate
CID 648857
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 654796
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 8734898
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55640899
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7406844
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate (CID 651235) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate is CC(OC(=O)c1ccco1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate?
The InChIKey is CRNWUJFVGQNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9(18-13(16)11-5-2-6-17-11)12(15)14-8-10-4-3-7-19-10/h2-7,9H,8H2,1H3,(H,14,15).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.20, 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] furan-2-carboxylate is sourced from PubChem (CID 651235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).