[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate

C17H19NO3S — CID 2482714

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-11-7-12(2)16(13(3)8-11)17(20)21-10-15(19)18-9-14-5-4-6-22-14/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyRTLVEWGUMVHLTQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.15
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate (PubChem CID 2482714) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate
PubChem CID2482714
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-11-7-12(2)16(13(3)8-11)17(20)21-10-15(19)18-9-14-5-4-6-22-14/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyRTLVEWGUMVHLTQ-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2373980
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[(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
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
Benzyl 2-[(3-methylthiophene-2-carbonyl)amino]acetate
CID 24819879
2-(Benzylamino)-2-oxoethyl thiophene-2-carboxylate
CID 2355161
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417547

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate (CID 2482714) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate?
The InChIKey is RTLVEWGUMVHLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-7-12(2)16(13(3)8-11)17(20)21-10-15(19)18-9-14-5-4-6-22-14/h4-8H,9-10H2,1-3H3,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4,6-trimethylbenzoate has a molecular weight of 317.41 g/mol, XLogP of 3.15, 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] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 2482714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).