[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H21N3O3S — CID 8783129

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(C)s3)c(C)n2n1
InChIInChI=1S/C19H21N3O3S/c1-11-9-18-20-13(3)15(14(4)22(18)21-11)6-8-19(24)25-10-16(23)17-7-5-12(2)26-17/h5,7,9H,6,8,10H2,1-4H3
InChIKeyWENZWYMTXFLZAW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.38
Rot. Bonds6

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783129) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783129
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(C)s3)c(C)n2n1
InChIInChI=1S/C19H21N3O3S/c1-11-9-18-20-13(3)15(14(4)22(18)21-11)6-8-19(24)25-10-16(23)17-7-5-12(2)26-17/h5,7,9H,6,8,10H2,1-4H3
InChIKeyWENZWYMTXFLZAW-UHFFFAOYSA-N
XLogP3.38
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783129) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(C)s3)c(C)n2n1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is WENZWYMTXFLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-9-18-20-13(3)15(14(4)22(18)21-11)6-8-19(24)25-10-16(23)17-7-5-12(2)26-17/h5,7,9H,6,8,10H2,1-4H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 371.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).