2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid

C22H19N3O3S2 — CID 142776429

IUPAC2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid
SMILESCn1nccc1-c1cc2nccc(Oc3ccc4c(c3)SC(C)(C)C4C(=O)O)c2s1
InChIInChI=1S/C22H19N3O3S2/c1-22(2)19(21(26)27)13-5-4-12(10-17(13)30-22)28-16-7-8-23-14-11-18(29-20(14)16)15-6-9-24-25(15)3/h4-11,19H,1-3H3,(H,26,27)
InChIKeySSNMVPUYTBUWEC-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.54
Rot. Bonds4

About 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid

2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid (PubChem CID 142776429) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid
PubChem CID142776429
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid
SMILESCn1nccc1-c1cc2nccc(Oc3ccc4c(c3)SC(C)(C)C4C(=O)O)c2s1
InChIInChI=1S/C22H19N3O3S2/c1-22(2)19(21(26)27)13-5-4-12(10-17(13)30-22)28-16-7-8-23-14-11-18(29-20(14)16)15-6-9-24-25(15)3/h4-11,19H,1-3H3,(H,26,27)
InChIKeySSNMVPUYTBUWEC-UHFFFAOYSA-N
XLogP5.54
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid (CID 142776429) is 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid is Cn1nccc1-c1cc2nccc(Oc3ccc4c(c3)SC(C)(C)C4C(=O)O)c2s1.
What is the InChIKey of 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid?
The InChIKey is SSNMVPUYTBUWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-22(2)19(21(26)27)13-5-4-12(10-17(13)30-22)28-16-7-8-23-14-11-18(29-20(14)16)15-6-9-24-25(15)3/h4-11,19H,1-3H3,(H,26,27).
What are the key properties of 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid?
2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid has a molecular weight of 437.55 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-(2-methylpyrazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxy-3H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 142776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).