[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C16H16N2O4S — CID 46619463

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-11(22-15(20)13-8-5-9-23-13)14(19)18-16(21)17-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,17,18,19,21)
InChIKeyRPLPCIWYGKOSKJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.32
Rot. Bonds5

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 46619463) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID46619463
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-11(22-15(20)13-8-5-9-23-13)14(19)18-16(21)17-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,17,18,19,21)
InChIKeyRPLPCIWYGKOSKJ-UHFFFAOYSA-N
XLogP2.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123327
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16524144
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310531
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxypropanoate
CID 55417062
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625557
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382459
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196909
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954963
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 46619463) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is RPLPCIWYGKOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11(22-15(20)13-8-5-9-23-13)14(19)18-16(21)17-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,17,18,19,21).
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 46619463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).