(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate

C15H15NO3S — CID 648435

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NO3S/c1-16(2)12-7-5-11(6-8-12)15(18)19-10-13(17)14-4-3-9-20-14/h3-9H,10H2,1-2H3
InChIKeyYVTAAVTXKUSZKU-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.85
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate (PubChem CID 648435) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate
PubChem CID648435
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NO3S/c1-16(2)12-7-5-11(6-8-12)15(18)19-10-13(17)14-4-3-9-20-14/h3-9H,10H2,1-2H3
InChIKeyYVTAAVTXKUSZKU-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2453110
Ethyl 4-({[[2-(dimethylamino)ethyl](thien-2-ylmethyl)amino]carbonothioyl}amino)benzoate
CID 4342519
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
Methyl 4-[(5-propyl-3-thienyl)carbonylamino]benzoate
CID 1245479
Ethyl 4-((2-thienylmethyl)amino)benzoate
CID 566481
(2-Oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
CID 2336417

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate (CID 648435) is (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate?
The InChIKey is YVTAAVTXKUSZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-16(2)12-7-5-11(6-8-12)15(18)19-10-13(17)14-4-3-9-20-14/h3-9H,10H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate has a molecular weight of 289.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(dimethylamino)benzoate is sourced from PubChem (CID 648435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).