methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

C14H8Cl2N2O2S — CID 86625360

IUPACmethyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESCOC(=O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C14H8Cl2N2O2S/c1-20-13(19)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-17-14(16)18-12/h2-6H,1H3
InChIKeyWTKUWGIYJYXVAF-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.45
Rot. Bonds2

About methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (PubChem CID 86625360) has the molecular formula C14H8Cl2N2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
PubChem CID86625360
Molecular FormulaC14H8Cl2N2O2S
Molecular Weight339.20 g/mol
Exact Mass337.97
IUPAC Namemethyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESCOC(=O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C14H8Cl2N2O2S/c1-20-13(19)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-17-14(16)18-12/h2-6H,1H3
InChIKeyWTKUWGIYJYXVAF-UHFFFAOYSA-N
XLogP4.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The IUPAC name of methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (CID 86625360) is methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The canonical SMILES for methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is COC(=O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12.
What is the InChIKey of methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The InChIKey is WTKUWGIYJYXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2S/c1-20-13(19)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-17-14(16)18-12/h2-6H,1H3.
What are the key properties of methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate has a molecular weight of 339.20 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 86625360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).