N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C25H24N4O5S — CID 90388069

IUPACN-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cc(OC)c(OC)c(OC)c5s4)n3n2)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-30-17-7-6-15(12-18(17)31-2)27-21-8-9-22-26-13-16(29(22)28-21)20-11-14-10-19(32-3)23(33-4)24(34-5)25(14)35-20/h6-13H,1-5H3,(H,27,28)
InChIKeyWTRWOTNDDDPHAJ-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.40
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388069) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388069
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cc(OC)c(OC)c(OC)c5s4)n3n2)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-30-17-7-6-15(12-18(17)31-2)27-21-8-9-22-26-13-16(29(22)28-21)20-11-14-10-19(32-3)23(33-4)24(34-5)25(14)35-20/h6-13H,1-5H3,(H,27,28)
InChIKeyWTRWOTNDDDPHAJ-UHFFFAOYSA-N
XLogP5.40
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90388069) is N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cc(OC)c(OC)c(OC)c5s4)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WTRWOTNDDDPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-30-17-7-6-15(12-18(17)31-2)27-21-8-9-22-26-13-16(29(22)28-21)20-11-14-10-19(32-3)23(33-4)24(34-5)25(14)35-20/h6-13H,1-5H3,(H,27,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 492.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).