[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C15H18N2O3S — CID 55505327

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2ccc(C)s2)n1
InChIInChI=1S/C15H18N2O3S/c1-10-8-11(2)17(16-10)7-6-15(19)20-9-13(18)14-5-4-12(3)21-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBHGBMRMPHXWPHL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.69
Rot. Bonds6

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55505327) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55505327
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2ccc(C)s2)n1
InChIInChI=1S/C15H18N2O3S/c1-10-8-11(2)17(16-10)7-6-15(19)20-9-13(18)14-5-4-12(3)21-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBHGBMRMPHXWPHL-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55505327) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)c2ccc(C)s2)n1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is BHGBMRMPHXWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-8-11(2)17(16-10)7-6-15(19)20-9-13(18)14-5-4-12(3)21-14/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 306.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55505327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).