[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate

C16H17NO3S — CID 2364533

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C
InChIInChI=1S/C16H17NO3S/c1-11-5-6-13(8-12(11)2)16(19)20-10-15(18)17-9-14-4-3-7-21-14/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyGJPGMONWZSJABK-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.84
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate (PubChem CID 2364533) 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] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
PubChem CID2364533
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C
InChIInChI=1S/C16H17NO3S/c1-11-5-6-13(8-12(11)2)16(19)20-10-15(18)17-9-14-4-3-7-21-14/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyGJPGMONWZSJABK-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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate (CID 2364533) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate?
The InChIKey is GJPGMONWZSJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-5-6-13(8-12(11)2)16(19)20-10-15(18)17-9-14-4-3-7-21-14/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-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] 3,4-dimethylbenzoate is sourced from PubChem (CID 2364533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).