methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate

C16H21N3O3S — CID 43050709

IUPACmethyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(C)c1C)c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-10-12(11(2)19(3)18-10)8-15(20)17-13(9-16(21)22-4)14-6-5-7-23-14/h5-7,13H,8-9H2,1-4H3,(H,17,20)
InChIKeyGRGDCRJCONYUGX-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate

methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate (PubChem CID 43050709) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
PubChem CID43050709
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(C)c1C)c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-10-12(11(2)19(3)18-10)8-15(20)17-13(9-16(21)22-4)14-6-5-7-23-14/h5-7,13H,8-9H2,1-4H3,(H,17,20)
InChIKeyGRGDCRJCONYUGX-UHFFFAOYSA-N
XLogP2.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate (CID 43050709) is methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cc1c(C)nn(C)c1C)c1cccs1.
What is the InChIKey of methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate?
The InChIKey is GRGDCRJCONYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-12(11(2)19(3)18-10)8-15(20)17-13(9-16(21)22-4)14-6-5-7-23-14/h5-7,13H,8-9H2,1-4H3,(H,17,20).
What are the key properties of methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate?
methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate has a molecular weight of 335.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-yl-3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate is sourced from PubChem (CID 43050709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).