methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate

C14H11N3O2S — CID 22012608

IUPACmethyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Nc3ncccn3)cccc2s1
InChIInChI=1S/C14H11N3O2S/c1-19-13(18)12-8-9-10(4-2-5-11(9)20-12)17-14-15-6-3-7-16-14/h2-8H,1H3,(H,15,16,17)
InChIKeyLCWHPTUXWUHMHV-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate

methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate (PubChem CID 22012608) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate
PubChem CID22012608
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Namemethyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Nc3ncccn3)cccc2s1
InChIInChI=1S/C14H11N3O2S/c1-19-13(18)12-8-9-10(4-2-5-11(9)20-12)17-14-15-6-3-7-16-14/h2-8H,1H3,(H,15,16,17)
InChIKeyLCWHPTUXWUHMHV-UHFFFAOYSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate (CID 22012608) is methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(Nc3ncccn3)cccc2s1.
What is the InChIKey of methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is LCWHPTUXWUHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-13(18)12-8-9-10(4-2-5-11(9)20-12)17-14-15-6-3-7-16-14/h2-8H,1H3,(H,15,16,17).
What are the key properties of methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate?
methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrimidin-2-ylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 22012608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).