2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C15H17N3O2S — CID 145031550

IUPAC2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cnc(N)nc3)c(C(=O)O)c2C1
InChIInChI=1S/C15H17N3O2S/c1-15(2)4-3-10-9(5-15)11(13(19)20)12(21-10)8-6-17-14(16)18-7-8/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyPHZHVMASCXOVJF-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.00
Rot. Bonds2

About 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031550) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031550
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cnc(N)nc3)c(C(=O)O)c2C1
InChIInChI=1S/C15H17N3O2S/c1-15(2)4-3-10-9(5-15)11(13(19)20)12(21-10)8-6-17-14(16)18-7-8/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyPHZHVMASCXOVJF-UHFFFAOYSA-N
XLogP3.00
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031550) is 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cnc(N)nc3)c(C(=O)O)c2C1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is PHZHVMASCXOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)4-3-10-9(5-15)11(13(19)20)12(21-10)8-6-17-14(16)18-7-8/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).