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

C20H14N4O2S — CID 162669727

IUPACmethyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H14N4O2S/c1-26-18(25)12-27-20-23-19-17(7-4-10-22-19)24(20)16-9-8-13(11-21)14-5-2-3-6-15(14)16/h2-10H,12H2,1H3
InChIKeyCZXPVKBOUMWEDS-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.71
Rot. Bonds4

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

methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate (PubChem CID 162669727) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
PubChem CID162669727
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Namemethyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H14N4O2S/c1-26-18(25)12-27-20-23-19-17(7-4-10-22-19)24(20)16-9-8-13(11-21)14-5-2-3-6-15(14)16/h2-10H,12H2,1H3
InChIKeyCZXPVKBOUMWEDS-UHFFFAOYSA-N
XLogP3.71
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[N-(2-cyanobenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10251520
2-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 134241820
2-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylpropanoic acid
CID 134241904
3-[1-[(4-Cyclopropylnaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 168275350
3-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]oxypropanoic acid
CID 168275508
2-[1-[(4-Cyclopropylnaphthalen-1-yl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 168291231
N-(2-fluorophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-acetamide
CID 66546949
Ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
CID 134241822
4-[3-(2,4,6-Trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
CID 134241823
2-[3-(2,4,6-Trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 134241824
2-Methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 134241825
2-[3-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
CID 134241826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate (CID 162669727) is methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate is COC(=O)CSc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
The InChIKey is CZXPVKBOUMWEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c1-26-18(25)12-27-20-23-19-17(7-4-10-22-19)24(20)16-9-8-13(11-21)14-5-2-3-6-15(14)16/h2-10H,12H2,1H3.
What are the key properties of methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate?
methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate has a molecular weight of 374.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate is sourced from PubChem (CID 162669727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).