N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine

C32H24N6OS — CID 68748384

IUPACN-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(-c6cncn6C)sc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H24N6OS/c1-20-7-9-21(10-8-20)30-24-5-3-4-6-25(24)32(37-36-30)35-22-11-13-23(14-12-22)39-28-15-16-34-26-17-29(40-31(26)28)27-18-33-19-38(27)2/h3-19H,1-2H3,(H,35,37)
InChIKeyZYZNHYCHRIIUNJ-UHFFFAOYSA-N
MW540.65 g/mol
LogP8.15
Rot. Bonds6

About N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine

N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine (PubChem CID 68748384) has the molecular formula C32H24N6OS and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine
PubChem CID68748384
Molecular FormulaC32H24N6OS
Molecular Weight540.65 g/mol
Exact Mass540.17
IUPAC NameN-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(-c6cncn6C)sc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H24N6OS/c1-20-7-9-21(10-8-20)30-24-5-3-4-6-25(24)32(37-36-30)35-22-11-13-23(14-12-22)39-28-15-16-34-26-17-29(40-31(26)28)27-18-33-19-38(27)2/h3-19H,1-2H3,(H,35,37)
InChIKeyZYZNHYCHRIIUNJ-UHFFFAOYSA-N
XLogP8.15
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The IUPAC name of N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine (CID 68748384) is N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The canonical SMILES for N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine is Cc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(-c6cncn6C)sc45)cc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The InChIKey is ZYZNHYCHRIIUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6OS/c1-20-7-9-21(10-8-20)30-24-5-3-4-6-25(24)32(37-36-30)35-22-11-13-23(14-12-22)39-28-15-16-34-26-17-29(40-31(26)28)27-18-33-19-38(27)2/h3-19H,1-2H3,(H,35,37).
What are the key properties of N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine?
N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine has a molecular weight of 540.65 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 68748384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).