methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate

C13H11N3O4S2 — CID 67145558

IUPACmethyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc3cccnn23)c(S(C)(=O)=O)s1
InChIInChI=1S/C13H11N3O4S2/c1-20-12(17)10-6-8(13(21-10)22(2,18)19)9-7-14-11-4-3-5-15-16(9)11/h3-7H,1-2H3
InChIKeyJOXJJLZYCPSRLY-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate

methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate (PubChem CID 67145558) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate
PubChem CID67145558
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Namemethyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc3cccnn23)c(S(C)(=O)=O)s1
InChIInChI=1S/C13H11N3O4S2/c1-20-12(17)10-6-8(13(21-10)22(2,18)19)9-7-14-11-4-3-5-15-16(9)11/h3-7H,1-2H3
InChIKeyJOXJJLZYCPSRLY-UHFFFAOYSA-N
XLogP1.65
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate (CID 67145558) is methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate is COC(=O)c1cc(-c2cnc3cccnn23)c(S(C)(=O)=O)s1.
What is the InChIKey of methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate?
The InChIKey is JOXJJLZYCPSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-20-12(17)10-6-8(13(21-10)22(2,18)19)9-7-14-11-4-3-5-15-16(9)11/h3-7H,1-2H3.
What are the key properties of methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate?
methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imidazo[1,2-b]pyridazin-3-yl-5-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 67145558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).