3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine

C18H15ClN4S — CID 90388536

IUPAC3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine
SMILESC=CCNc1ccc2ncc(-c3sc4ccc(Cl)cc4c3C)n2n1
InChIInChI=1S/C18H15ClN4S/c1-3-8-20-16-6-7-17-21-10-14(23(17)22-16)18-11(2)13-9-12(19)4-5-15(13)24-18/h3-7,9-10H,1,8H2,2H3,(H,20,22)
InChIKeyNBUIVGIEFMOPTJ-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.17
Rot. Bonds4

About 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine

3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388536) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine
PubChem CID90388536
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine
SMILESC=CCNc1ccc2ncc(-c3sc4ccc(Cl)cc4c3C)n2n1
InChIInChI=1S/C18H15ClN4S/c1-3-8-20-16-6-7-17-21-10-14(23(17)22-16)18-11(2)13-9-12(19)4-5-15(13)24-18/h3-7,9-10H,1,8H2,2H3,(H,20,22)
InChIKeyNBUIVGIEFMOPTJ-UHFFFAOYSA-N
XLogP5.17
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine (CID 90388536) is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine is C=CCNc1ccc2ncc(-c3sc4ccc(Cl)cc4c3C)n2n1.
What is the InChIKey of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is NBUIVGIEFMOPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c1-3-8-20-16-6-7-17-21-10-14(23(17)22-16)18-11(2)13-9-12(19)4-5-15(13)24-18/h3-7,9-10H,1,8H2,2H3,(H,20,22).
What are the key properties of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine?
3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 354.87 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-prop-2-enylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).