methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate

C22H18N4O2S — CID 162671317

IUPACmethyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c1-28-20(27)9-5-13-29-22-25-21-19(8-4-12-24-21)26(22)18-11-10-15(14-23)16-6-2-3-7-17(16)18/h2-4,6-8,10-12H,5,9,13H2,1H3
InChIKeyBNJQONOOMXULGS-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate

methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate (PubChem CID 162671317) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
PubChem CID162671317
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c1-28-20(27)9-5-13-29-22-25-21-19(8-4-12-24-21)26(22)18-11-10-15(14-23)16-6-2-3-7-17(16)18/h2-4,6-8,10-12H,5,9,13H2,1H3
InChIKeyBNJQONOOMXULGS-UHFFFAOYSA-N
XLogP4.49
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
CID 162669727
4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 160973075
3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid
CID 174996798
2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 162662413
methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate
CID 133419530
methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
CID 3849132
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 70904485
1-(4-cyclopropylnaphthalen-1-yl)-2-propan-2-ylsulfanylimidazo[4,5-b]pyridine
CID 134241821
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate (CID 162671317) is methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate is COC(=O)CCCSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The InChIKey is BNJQONOOMXULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-28-20(27)9-5-13-29-22-25-21-19(8-4-12-24-21)26(22)18-11-10-15(14-23)16-6-2-3-7-17(16)18/h2-4,6-8,10-12H,5,9,13H2,1H3.
What are the key properties of methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate has a molecular weight of 402.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 162671317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).