methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate

C16H13NO2S — CID 118424914

IUPACmethyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(C)nc3)cc2s1
InChIInChI=1S/C16H13NO2S/c1-10-3-4-13(9-17-10)11-5-6-12-8-15(16(18)19-2)20-14(12)7-11/h3-9H,1-2H3
InChIKeyMZHOILTTZGTMGS-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.06
Rot. Bonds2

About methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate

methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate (PubChem CID 118424914) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate
PubChem CID118424914
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Namemethyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(C)nc3)cc2s1
InChIInChI=1S/C16H13NO2S/c1-10-3-4-13(9-17-10)11-5-6-12-8-15(16(18)19-2)20-14(12)7-11/h3-9H,1-2H3
InChIKeyMZHOILTTZGTMGS-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate (CID 118424914) is methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2ccc(-c3ccc(C)nc3)cc2s1.
What is the InChIKey of methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MZHOILTTZGTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-3-4-13(9-17-10)11-5-6-12-8-15(16(18)19-2)20-14(12)7-11/h3-9H,1-2H3.
What are the key properties of methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate?
methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-methyl-3-pyridinyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118424914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).