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

C22H19N3O2S — CID 24878399

IUPAC[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-18-12-16(10-15-4-3-5-17(11-15)27-14(2)26)6-7-20(18)28-21(13)19-8-9-24-22(23)25-19/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQKFGVEFNJIJWGN-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.77
Rot. Bonds4

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

[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate (PubChem CID 24878399) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate
PubChem CID24878399
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-18-12-16(10-15-4-3-5-17(11-15)27-14(2)26)6-7-20(18)28-21(13)19-8-9-24-22(23)25-19/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQKFGVEFNJIJWGN-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
3-(2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yloxy)phenol
CID 24877483
(+/-)-3-(Amino(2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenol
CID 24877716
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenol
CID 24878398
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
4-[5-methoxy-3-(2-methoxypyrimidin-5-yl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 44142491
4-[5-[Amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889347
4-(5-(4-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878397
4-(5-(2-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878508
Methyl 3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoate
CID 24878618
US11839613, Example 363
CID 135381470
US11839613, Example 368
CID 135381613

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate (CID 24878399) is [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate is CC(=O)Oc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate?
The InChIKey is QKFGVEFNJIJWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-18-12-16(10-15-4-3-5-17(11-15)27-14(2)26)6-7-20(18)28-21(13)19-8-9-24-22(23)25-19/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25).
What are the key properties of [3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate?
[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]phenyl] acetate has a molecular weight of 389.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 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]methyl]phenyl] acetate is sourced from PubChem (CID 24878399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).