methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate

C22H19N3O2S — CID 24878618

IUPACmethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQWXVYOSGNIDFQD-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.63
Rot. Bonds4

About methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate

methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (PubChem CID 24878618) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
PubChem CID24878618
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Namemethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQWXVYOSGNIDFQD-UHFFFAOYSA-N
XLogP4.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (CID 24878618) is methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is COC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The InChIKey is QWXVYOSGNIDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate has a molecular weight of 389.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is sourced from PubChem (CID 24878618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).