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

C18H18ClN3O3S — CID 8782981

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(Cl)s3)c(C)n2n1
InChIInChI=1S/C18H18ClN3O3S/c1-10-8-17-20-11(2)13(12(3)22(17)21-10)4-7-18(24)25-9-14(23)15-5-6-16(19)26-15/h5-6,8H,4,7,9H2,1-3H3
InChIKeyGXAAWEZSLUXYEM-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.73
Rot. Bonds6

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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8782981) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8782981
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(Cl)s3)c(C)n2n1
InChIInChI=1S/C18H18ClN3O3S/c1-10-8-17-20-11(2)13(12(3)22(17)21-10)4-7-18(24)25-9-14(23)15-5-6-16(19)26-15/h5-6,8H,4,7,9H2,1-3H3
InChIKeyGXAAWEZSLUXYEM-UHFFFAOYSA-N
XLogP3.73
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8782981) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(5-chlorothiophen-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(Cl)s3)c(C)n2n1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is GXAAWEZSLUXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-10-8-17-20-11(2)13(12(3)22(17)21-10)4-7-18(24)25-9-14(23)15-5-6-16(19)26-15/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 391.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8782981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).