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

C19H15N3O2S — CID 24877483

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12
InChIInChI=1S/C19H15N3O2S/c1-11-15-10-14(24-13-4-2-3-12(23)9-13)5-6-17(15)25-18(11)16-7-8-21-19(20)22-16/h2-10,23H,1H3,(H2,20,21,22)
InChIKeyZJNYSQMTPKBBCH-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.75
Rot. Bonds3

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

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol (PubChem CID 24877483) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol
PubChem CID24877483
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12
InChIInChI=1S/C19H15N3O2S/c1-11-15-10-14(24-13-4-2-3-12(23)9-13)5-6-17(15)25-18(11)16-7-8-21-19(20)22-16/h2-10,23H,1H3,(H2,20,21,22)
InChIKeyZJNYSQMTPKBBCH-UHFFFAOYSA-N
XLogP4.75
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol (CID 24877483) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol is Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol?
The InChIKey is ZJNYSQMTPKBBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-11-15-10-14(24-13-4-2-3-12(23)9-13)5-6-17(15)25-18(11)16-7-8-21-19(20)22-16/h2-10,23H,1H3,(H2,20,21,22).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol has a molecular weight of 349.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]oxy]phenol is sourced from PubChem (CID 24877483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).