Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate

C23H21N3O2S — CID 16011264

IUPACmethyl 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCC1=CC(=CC=C1)CSC2=NC3=C(N2CC4=CC=C(C=C4)C(=O)OC)C=NC=C3
InChIInChI=1S/C23H21N3O2S/c1-16-4-3-5-18(12-16)15-29-23-25-20-10-11-24-13-21(20)26(23)14-17-6-8-19(9-7-17)22(27)28-2/h3-13H,14-15H2,1-2H3
InChIKeyUHCJZDUANXXDGS-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.50
Rot. Bonds7

About Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate

Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate (PubChem CID 16011264) has the molecular formula C23H21N3O2S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.

Molecular Properties

Compound NameMethyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
PubChem CID16011264
Molecular FormulaC23H21N3O2S
Molecular Weight403.50 g/mol
Exact Mass403.14
IUPAC Namemethyl 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCC1=CC(=CC=C1)CSC2=NC3=C(N2CC4=CC=C(C=C4)C(=O)OC)C=NC=C3
InChIInChI=1S/C23H21N3O2S/c1-16-4-3-5-18(12-16)15-29-23-25-20-10-11-24-13-21(20)26(23)14-17-6-8-19(9-7-17)22(27)28-2/h3-13H,14-15H2,1-2H3
InChIKeyUHCJZDUANXXDGS-UHFFFAOYSA-N
XLogP4.50
TPSA82.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity540

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate with MolForge

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Related Compounds

[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 11610095
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
Methyl 9-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57390253
4-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 44338387
Methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
CID 44570257
Methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402505
Methyl 4-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoate
CID 118723476
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 155559723
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-8-yl)benzoate
CID 156016147
Methyl 4-[1-(4-fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]benzoate
CID 168269416
methyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate
CID 852091
4-({[3-(4-methylbenzyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}methyl)benzoic acid
CID 16011318

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate?
The IUPAC name of Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate (CID 16011264) is methyl 4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.
What is the SMILES notation for Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate?
The canonical SMILES for Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate is CC1=CC(=CC=C1)CSC2=NC3=C(N2CC4=CC=C(C=C4)C(=O)OC)C=NC=C3.
What is the InChIKey of Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate?
The InChIKey is UHCJZDUANXXDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-4-3-5-18(12-16)15-29-23-25-20-10-11-24-13-21(20)26(23)14-17-6-8-19(9-7-17)22(27)28-2/h3-13H,14-15H2,1-2H3.
What are the key properties of Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate?
Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate has a molecular weight of 403.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate is sourced from PubChem (CID 16011264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).