ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate

C25H22N4O2S — CID 16611667

IUPACethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2c(-c3ccccc3)nc3ccc(C)cn23)nc1C
InChIInChI=1S/C25H22N4O2S/c1-4-31-25(30)20-12-19(13-26)24(27-17(20)3)32-15-21-23(18-8-6-5-7-9-18)28-22-11-10-16(2)14-29(21)22/h5-12,14H,4,15H2,1-3H3
InChIKeyKOLXXKBBGGHSFT-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.35
Rot. Bonds6

About ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 16611667) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID16611667
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Nameethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2c(-c3ccccc3)nc3ccc(C)cn23)nc1C
InChIInChI=1S/C25H22N4O2S/c1-4-31-25(30)20-12-19(13-26)24(27-17(20)3)32-15-21-23(18-8-6-5-7-9-18)28-22-11-10-16(2)14-29(21)22/h5-12,14H,4,15H2,1-3H3
InChIKeyKOLXXKBBGGHSFT-UHFFFAOYSA-N
XLogP5.35
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 16611667) is ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2c(-c3ccccc3)nc3ccc(C)cn23)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is KOLXXKBBGGHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-4-31-25(30)20-12-19(13-26)24(27-17(20)3)32-15-21-23(18-8-6-5-7-9-18)28-22-11-10-16(2)14-29(21)22/h5-12,14H,4,15H2,1-3H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 16611667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).