2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid

C22H17N3O3S2 — CID 22143637

IUPAC2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid
SMILESCCc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)O
InChIInChI=1S/C22H17N3O3S2/c1-3-16-19(22(26)27)13-5-4-12(10-17(13)29-16)28-15-6-7-23-14-11-18(30-20(14)15)21-24-8-9-25(21)2/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyNQBQCCNZSAWUCH-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.96
Rot. Bonds5

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

2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid (PubChem CID 22143637) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid
PubChem CID22143637
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid
SMILESCCc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)O
InChIInChI=1S/C22H17N3O3S2/c1-3-16-19(22(26)27)13-5-4-12(10-17(13)29-16)28-15-6-7-23-14-11-18(30-20(14)15)21-24-8-9-25(21)2/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyNQBQCCNZSAWUCH-UHFFFAOYSA-N
XLogP5.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-6-(2-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)benzo[b]thiophene-3-carboxamide
CID 52947268
5-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-2-carboxylic acid
CID 76310926
5-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxylic acid
CID 76310927
4-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-2-carboxylic acid
CID 76325465
4-[[2-(4-Methoxyphenyl)ethyl-([1,3]thiazolo[4,5-c]pyridin-2-yl)amino]methyl]benzoic acid
CID 164613471
AG-28262
CID 10025935
{3-Fluoro-4-[2-(1-methyl-1h-imidazol-2-yl)-thieno[3,2-b]pyridin-7-yloxy]-phenyl}-acetic acid
CID 18456641
1-Methyl-6-[2-(1-methyl-1H-imidazol-2-yl)-thieno[3,2-b]pyridin-7-yloxy]-2-trifluoromethyl-1H-indole-3-carboxylic acid methylamide
CID 20767887
1-Methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2-(trifluoromethyl)indole-3-carboxylic acid
CID 22143567
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide
CID 25054856
1-[3-Fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one
CID 58207648
1-[3-Fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 58207670

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid (CID 22143637) is 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid is CCc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)O.
What is the InChIKey of 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid?
The InChIKey is NQBQCCNZSAWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-3-16-19(22(26)27)13-5-4-12(10-17(13)29-16)28-15-6-7-23-14-11-18(30-20(14)15)21-24-8-9-25(21)2/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid?
2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid has a molecular weight of 435.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 22143637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).