[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate

C18H17N3O3S — CID 8553069

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H17N3O3S/c1-13-8-9-20-21(13)15-6-4-14(5-7-15)18(23)24-12-17(22)19-11-16-3-2-10-25-16/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyXPHHCMHVAGVGBQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.72
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8553069) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8553069
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H17N3O3S/c1-13-8-9-20-21(13)15-6-4-14(5-7-15)18(23)24-12-17(22)19-11-16-3-2-10-25-16/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyXPHHCMHVAGVGBQ-UHFFFAOYSA-N
XLogP2.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552225
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554472
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552464
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate
CID 8956273
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 32928867
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8643990
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499455
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768832
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308448

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8553069) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is XPHHCMHVAGVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-8-9-20-21(13)15-6-4-14(5-7-15)18(23)24-12-17(22)19-11-16-3-2-10-25-16/h2-10H,11-12H2,1H3,(H,19,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 355.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8553069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).