ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate

C24H23N3O2S — CID 134241835

IUPACethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-3-29-23(28)15(2)30-24-26-20-9-6-14-25-22(20)27(24)21-13-12-17(16-10-11-16)18-7-4-5-8-19(18)21/h4-9,12-16H,3,10-11H2,1-2H3
InChIKeyXUWLIGHYQSNSSJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.49
Rot. Bonds6

About ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate

ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate (PubChem CID 134241835) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
PubChem CID134241835
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nameethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-3-29-23(28)15(2)30-24-26-20-9-6-14-25-22(20)27(24)21-13-12-17(16-10-11-16)18-7-4-5-8-19(18)21/h4-9,12-16H,3,10-11H2,1-2H3
InChIKeyXUWLIGHYQSNSSJ-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate (CID 134241835) is ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
The InChIKey is XUWLIGHYQSNSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-3-29-23(28)15(2)30-24-26-20-9-6-14-25-22(20)27(24)21-13-12-17(16-10-11-16)18-7-4-5-8-19(18)21/h4-9,12-16H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate?
ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate has a molecular weight of 417.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 134241835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).