2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

C23H21N3O2S — CID 22418053

IUPAC2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H21N3O2S/c1-3-29-23-25-20-15(2)12-13-24-21(20)26(23)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22(27)28/h4-13H,3,14H2,1-2H3,(H,27,28)
InChIKeyOPQSNPPFWPEOSF-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.27
Rot. Bonds6

About 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 22418053) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
PubChem CID22418053
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H21N3O2S/c1-3-29-23-25-20-15(2)12-13-24-21(20)26(23)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22(27)28/h4-13H,3,14H2,1-2H3,(H,27,28)
InChIKeyOPQSNPPFWPEOSF-UHFFFAOYSA-N
XLogP5.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (CID 22418053) is 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is CCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is OPQSNPPFWPEOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-3-29-23-25-20-15(2)12-13-24-21(20)26(23)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22(27)28/h4-13H,3,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 403.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 22418053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).