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

C30H20N6OS2 — CID 25094824

IUPACN-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-4-phenylphthalazin-1-amine
SMILESCc1noc(-c2cc3nccc(Sc4ccc(Nc5nnc(-c6ccccc6)c6ccccc56)cc4)c3s2)n1
InChIInChI=1S/C30H20N6OS2/c1-18-32-30(37-36-18)26-17-24-28(39-26)25(15-16-31-24)38-21-13-11-20(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)
InChIKeyJCOIKRQPGBNVSK-UHFFFAOYSA-N
MW544.67 g/mol
LogP8.16
Rot. Bonds6

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

N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-4-phenylphthalazin-1-amine (PubChem CID 25094824) has the molecular formula C30H20N6OS2 and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-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]sulfanylphenyl]-4-phenylphthalazin-1-amine
PubChem CID25094824
Molecular FormulaC30H20N6OS2
Molecular Weight544.67 g/mol
Exact Mass544.11
IUPAC NameN-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-4-phenylphthalazin-1-amine
SMILESCc1noc(-c2cc3nccc(Sc4ccc(Nc5nnc(-c6ccccc6)c6ccccc56)cc4)c3s2)n1
InChIInChI=1S/C30H20N6OS2/c1-18-32-30(37-36-18)26-17-24-28(39-26)25(15-16-31-24)38-21-13-11-20(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)
InChIKeyJCOIKRQPGBNVSK-UHFFFAOYSA-N
XLogP8.16
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 58.16
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]sulfanylphenyl]-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]sulfanylphenyl]-4-phenylphthalazin-1-amine (CID 25094824) is N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-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]sulfanylphenyl]-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]sulfanylphenyl]-4-phenylphthalazin-1-amine is Cc1noc(-c2cc3nccc(Sc4ccc(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]sulfanylphenyl]-4-phenylphthalazin-1-amine?
The InChIKey is JCOIKRQPGBNVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6OS2/c1-18-32-30(37-36-18)26-17-24-28(39-26)25(15-16-31-24)38-21-13-11-20(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]sulfanylphenyl]-4-phenylphthalazin-1-amine?
N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-4-phenylphthalazin-1-amine has a molecular weight of 544.67 g/mol, XLogP of 8.16, 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]sulfanylphenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 25094824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).