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

C21H17N3O2S — CID 24878617

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyUJUQRSNKPCVYNK-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.54
Rot. Bonds4

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

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid (PubChem CID 24878617) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid
PubChem CID24878617
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyUJUQRSNKPCVYNK-UHFFFAOYSA-N
XLogP4.54
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid (CID 24878617) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid?
The InChIKey is UJUQRSNKPCVYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 24878617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).