ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate

C21H25N3O2S — CID 134241822

IUPACethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2cccnc2n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25N3O2S/c1-7-26-19(25)21(5,6)27-20-23-16-9-8-10-22-18(16)24(20)17-14(3)11-13(2)12-15(17)4/h8-12H,7H2,1-6H3
InChIKeyIVLCDNXJQWLIPL-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.78
Rot. Bonds5

About ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate

ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate (PubChem CID 134241822) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
PubChem CID134241822
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc2cccnc2n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25N3O2S/c1-7-26-19(25)21(5,6)27-20-23-16-9-8-10-22-18(16)24(20)17-14(3)11-13(2)12-15(17)4/h8-12H,7H2,1-6H3
InChIKeyIVLCDNXJQWLIPL-UHFFFAOYSA-N
XLogP4.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate (CID 134241822) is ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)(C)Sc1nc2cccnc2n1-c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The InChIKey is IVLCDNXJQWLIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-7-26-19(25)21(5,6)27-20-23-16-9-8-10-22-18(16)24(20)17-14(3)11-13(2)12-15(17)4/h8-12H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate has a molecular weight of 383.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 134241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).