4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid

C20H12Cl2N2O2S — CID 122529844

IUPAC4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Sc3c(Cl)cccc3Cl)n3ccccc23)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-14-4-3-5-15(22)18(14)27-20-23-17(16-6-1-2-11-24(16)20)12-7-9-13(10-8-12)19(25)26/h1-11H,(H,25,26)
InChIKeyCZVOWGMSHURFEW-UHFFFAOYSA-N
MW415.30 g/mol
LogP6.16
Rot. Bonds4

About 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid

4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 122529844) has the molecular formula C20H12Cl2N2O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID122529844
Molecular FormulaC20H12Cl2N2O2S
Molecular Weight415.30 g/mol
Exact Mass414.00
IUPAC Name4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Sc3c(Cl)cccc3Cl)n3ccccc23)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-14-4-3-5-15(22)18(14)27-20-23-17(16-6-1-2-11-24(16)20)12-7-9-13(10-8-12)19(25)26/h1-11H,(H,25,26)
InChIKeyCZVOWGMSHURFEW-UHFFFAOYSA-N
XLogP6.16
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687
2-[(6-Chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzoic acid
CID 4319031
4-({[3-(4-methylbenzyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}methyl)benzoic acid
CID 16011318
2-[4-[(7-Methyl-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 22418051
2-[4-[(2-Ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 22418053
2-[4-[(7-Chloro-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 44309068
US9550771, Example 3
CID 122529829
4-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-ylsulfanylmethyl]-benzoic acid
CID 10476586
4-(5,6,7,8-Tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid
CID 11508281
4-({2-[(4-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzoic acid
CID 16011260
4-[[3-[(3-Fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 16011316
2-(p-Carboxyphenyl)imidazo[2,1-b]benzothiazole
CID 12926123

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 122529844) is 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Sc3c(Cl)cccc3Cl)n3ccccc23)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is CZVOWGMSHURFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O2S/c21-14-4-3-5-15(22)18(14)27-20-23-17(16-6-1-2-11-24(16)20)12-7-9-13(10-8-12)19(25)26/h1-11H,(H,25,26).
What are the key properties of 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid?
4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 415.30 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorophenyl)sulfanylimidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 122529844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).