methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate

C15H14N2O2S — CID 176820354

IUPACmethyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(-c3ccnn3C)cc2c1C
InChIInChI=1S/C15H14N2O2S/c1-9-11-8-10(12-6-7-16-17(12)2)4-5-13(11)20-14(9)15(18)19-3/h4-8H,1-3H3
InChIKeyWVDCACRWOAIJCN-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.40
Rot. Bonds2

About methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate

methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate (PubChem CID 176820354) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate
PubChem CID176820354
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(-c3ccnn3C)cc2c1C
InChIInChI=1S/C15H14N2O2S/c1-9-11-8-10(12-6-7-16-17(12)2)4-5-13(11)20-14(9)15(18)19-3/h4-8H,1-3H3
InChIKeyWVDCACRWOAIJCN-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate (CID 176820354) is methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(-c3ccnn3C)cc2c1C.
What is the InChIKey of methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is WVDCACRWOAIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-11-8-10(12-6-7-16-17(12)2)4-5-13(11)20-14(9)15(18)19-3/h4-8H,1-3H3.
What are the key properties of methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate?
methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 286.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 176820354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).