[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate

C16H17NO3S — CID 2481081

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17NO3S/c1-11-6-12(2)8-13(7-11)16(19)20-10-15(18)17-9-14-4-3-5-21-14/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyNZJAGBSFWSOZKG-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.84
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate (PubChem CID 2481081) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
PubChem CID2481081
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17NO3S/c1-11-6-12(2)8-13(7-11)16(19)20-10-15(18)17-9-14-4-3-5-21-14/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyNZJAGBSFWSOZKG-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{2-[(Thiophene-2-carbonyl)-amino]-acetylamino}-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 1619081
Thiophene-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10895470
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2364677
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2428702
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
CID 2428898
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
Phenacyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2578853
(2-Oxo-2-thiophen-2-ylethyl) 2-benzamidoacetate
CID 3154684

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate (CID 2481081) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate?
The InChIKey is NZJAGBSFWSOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-6-12(2)8-13(7-11)16(19)20-10-15(18)17-9-14-4-3-5-21-14/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate has a molecular weight of 303.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2481081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).