N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine

C30H20N6O2S — CID 68752591

IUPACN-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine
SMILESCc1noc(-c2cc3nccc(Oc4ccc(Nc5nnc(-c6ccccc6)c6ccccc56)cc4)c3s2)n1
InChIInChI=1S/C30H20N6O2S/c1-18-32-30(38-36-18)26-17-24-28(39-26)25(15-16-31-24)37-21-13-11-20(12-14-21)33-29-23-10-6-5-9-22(23)27(34-35-29)19-7-3-2-4-8-19/h2-17H,1H3,(H,33,35)
InChIKeyAARONTPNFYTBGY-UHFFFAOYSA-N
MW528.60 g/mol
LogP7.80
Rot. Bonds6

About N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine

N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine (PubChem CID 68752591) has the molecular formula C30H20N6O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine
PubChem CID68752591
Molecular FormulaC30H20N6O2S
Molecular Weight528.60 g/mol
Exact Mass528.14
IUPAC NameN-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine
SMILESCc1noc(-c2cc3nccc(Oc4ccc(Nc5nnc(-c6ccccc6)c6ccccc56)cc4)c3s2)n1
InChIInChI=1S/C30H20N6O2S/c1-18-32-30(38-36-18)26-17-24-28(39-26)25(15-16-31-24)37-21-13-11-20(12-14-21)33-29-23-10-6-5-9-22(23)27(34-35-29)19-7-3-2-4-8-19/h2-17H,1H3,(H,33,35)
InChIKeyAARONTPNFYTBGY-UHFFFAOYSA-N
XLogP7.80
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine (CID 68752591) is N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine is Cc1noc(-c2cc3nccc(Oc4ccc(Nc5nnc(-c6ccccc6)c6ccccc56)cc4)c3s2)n1.
What is the InChIKey of N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine?
The InChIKey is AARONTPNFYTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O2S/c1-18-32-30(38-36-18)26-17-24-28(39-26)25(15-16-31-24)37-21-13-11-20(12-14-21)33-29-23-10-6-5-9-22(23)27(34-35-29)19-7-3-2-4-8-19/h2-17H,1H3,(H,33,35).
What are the key properties of N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine?
N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine has a molecular weight of 528.60 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 68752591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).