[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate

C16H17NO4S — CID 18091779

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17NO4S/c1-10-5-6-14(18)13(8-10)16(20)21-11(2)15(19)17-9-12-4-3-7-22-12/h3-8,11,18H,9H2,1-2H3,(H,17,19)
InChIKeyCLNCSWOWCHRNNR-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.62
Rot. Bonds5

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 18091779) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID18091779
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17NO4S/c1-10-5-6-14(18)13(8-10)16(20)21-11(2)15(19)17-9-12-4-3-7-22-12/h3-8,11,18H,9H2,1-2H3,(H,17,19)
InChIKeyCLNCSWOWCHRNNR-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091686
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
[(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] 5-methylfuran-2-carboxylate
CID 47011570
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761
2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 42994656
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956023
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate (CID 18091779) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OC(C)C(=O)NCc2cccs2)c1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is CLNCSWOWCHRNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-5-6-14(18)13(8-10)16(20)21-11(2)15(19)17-9-12-4-3-7-22-12/h3-8,11,18H,9H2,1-2H3,(H,17,19).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 319.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 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] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 18091779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).