1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid

C22H16N4O3S — CID 22143593

IUPAC1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(Oc3ccnc4cc(-c5ncccn5)sc34)cc2n1C
InChIInChI=1S/C22H16N4O3S/c1-12-19(22(27)28)14-5-4-13(10-16(14)26(12)2)29-17-6-9-23-15-11-18(30-20(15)17)21-24-7-3-8-25-21/h3-11H,1-2H3,(H,27,28)
InChIKeyUGHUMZSFWYSWJW-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.04
Rot. Bonds4

About 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid

1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid (PubChem CID 22143593) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid
PubChem CID22143593
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(Oc3ccnc4cc(-c5ncccn5)sc34)cc2n1C
InChIInChI=1S/C22H16N4O3S/c1-12-19(22(27)28)14-5-4-13(10-16(14)26(12)2)29-17-6-9-23-15-11-18(30-20(15)17)21-24-7-3-8-25-21/h3-11H,1-2H3,(H,27,28)
InChIKeyUGHUMZSFWYSWJW-UHFFFAOYSA-N
XLogP5.04
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid?
The IUPAC name of 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid (CID 22143593) is 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid is Cc1c(C(=O)O)c2ccc(Oc3ccnc4cc(-c5ncccn5)sc34)cc2n1C.
What is the InChIKey of 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid?
The InChIKey is UGHUMZSFWYSWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-12-19(22(27)28)14-5-4-13(10-16(14)26(12)2)29-17-6-9-23-15-11-18(30-20(15)17)21-24-7-3-8-25-21/h3-11H,1-2H3,(H,27,28).
What are the key properties of 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid?
1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyindole-3-carboxylic acid is sourced from PubChem (CID 22143593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).