S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate

C22H26N4O3S — CID 151270828

IUPACS-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](SC(C)=O)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-13-10-18(25-9-8-17(12-25)30-15(3)27)22-23-14(2)21(26(22)24-13)16-6-7-19(28-4)20(11-16)29-5/h6-7,10-11,17H,8-9,12H2,1-5H3/t17-/m1/s1
InChIKeyNWIDGQWNWCEROA-QGZVFWFLSA-N
MW426.54 g/mol
LogP3.89
Rot. Bonds5

About S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate

S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate (PubChem CID 151270828) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
PubChem CID151270828
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameS-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](SC(C)=O)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-13-10-18(25-9-8-17(12-25)30-15(3)27)22-23-14(2)21(26(22)24-13)16-6-7-19(28-4)20(11-16)29-5/h6-7,10-11,17H,8-9,12H2,1-5H3/t17-/m1/s1
InChIKeyNWIDGQWNWCEROA-QGZVFWFLSA-N
XLogP3.89
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate (CID 151270828) is S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](SC(C)=O)C4)cc(C)nn23)cc1OC.
What is the InChIKey of S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is NWIDGQWNWCEROA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-10-18(25-9-8-17(12-25)30-15(3)27)22-23-14(2)21(26(22)24-13)16-6-7-19(28-4)20(11-16)29-5/h6-7,10-11,17H,8-9,12H2,1-5H3/t17-/m1/s1.
What are the key properties of S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate?
S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 426.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 151270828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).