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

C19H20N2O3S — CID 55561936

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2sc3ccccc3c2C)n1
InChIInChI=1S/C19H20N2O3S/c1-12-10-13(2)21(20-12)9-8-18(23)24-11-16(22)19-14(3)15-6-4-5-7-17(15)25-19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBAAOVNWOPCKNBP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.84
Rot. Bonds6

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

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55561936) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55561936
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)c2sc3ccccc3c2C)n1
InChIInChI=1S/C19H20N2O3S/c1-12-10-13(2)21(20-12)9-8-18(23)24-11-16(22)19-14(3)15-6-4-5-7-17(15)25-19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBAAOVNWOPCKNBP-UHFFFAOYSA-N
XLogP3.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-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

Related Compounds

Ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 55562518
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 8489686
[2-[3-(3,5-Dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508531
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666625
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16560960
[2-(3-Methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 39603974
3-[(3,5-Dimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43332602
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425494
[2-(4-Methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55505178
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55505327
1-Benzothiophen-3-ylmethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 56121627
3-[(3,4,5-Trimethylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 61226341

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55561936) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)c2sc3ccccc3c2C)n1.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is BAAOVNWOPCKNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-10-13(2)21(20-12)9-8-18(23)24-11-16(22)19-14(3)15-6-4-5-7-17(15)25-19/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 356.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55561936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).