methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate

C14H17N3O3S — CID 124621765

IUPACmethyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NC(=O)Cc1c(C)n[nH]c1C)c1ccsc1
InChIInChI=1S/C14H17N3O3S/c1-8-11(9(2)17-16-8)6-12(18)15-13(14(19)20-3)10-4-5-21-7-10/h4-5,7,13H,6H2,1-3H3,(H,15,18)(H,16,17)/t13-/m1/s1
InChIKeyOEISGOOOQYFSAH-CYBMUJFWSA-N
MW307.38 g/mol
LogP1.66
Rot. Bonds5

About methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate

methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate (PubChem CID 124621765) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate
PubChem CID124621765
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NC(=O)Cc1c(C)n[nH]c1C)c1ccsc1
InChIInChI=1S/C14H17N3O3S/c1-8-11(9(2)17-16-8)6-12(18)15-13(14(19)20-3)10-4-5-21-7-10/h4-5,7,13H,6H2,1-3H3,(H,15,18)(H,16,17)/t13-/m1/s1
InChIKeyOEISGOOOQYFSAH-CYBMUJFWSA-N
XLogP1.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate (CID 124621765) is methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate is COC(=O)[C@H](NC(=O)Cc1c(C)n[nH]c1C)c1ccsc1.
What is the InChIKey of methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate?
The InChIKey is OEISGOOOQYFSAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-11(9(2)17-16-8)6-12(18)15-13(14(19)20-3)10-4-5-21-7-10/h4-5,7,13H,6H2,1-3H3,(H,15,18)(H,16,17)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate?
methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate has a molecular weight of 307.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-3-ylacetate is sourced from PubChem (CID 124621765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).