4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine

C28H20N4OS — CID 171349821

IUPAC4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ccnc5ccccc45)cc3)c3ccccc23)c1
InChIInChI=1S/C28H20N4OS/c1-18-16-26(34-17-18)27-21-6-2-3-7-22(21)28(32-31-27)30-19-10-12-20(13-11-19)33-25-14-15-29-24-9-5-4-8-23(24)25/h2-17H,1H3,(H,30,32)
InChIKeyDUCXWLKBSYEXDX-UHFFFAOYSA-N
MW460.56 g/mol
LogP7.75
Rot. Bonds5

About 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine

4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine (PubChem CID 171349821) has the molecular formula C28H20N4OS and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine
PubChem CID171349821
Molecular FormulaC28H20N4OS
Molecular Weight460.56 g/mol
Exact Mass460.14
IUPAC Name4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ccnc5ccccc45)cc3)c3ccccc23)c1
InChIInChI=1S/C28H20N4OS/c1-18-16-26(34-17-18)27-21-6-2-3-7-22(21)28(32-31-27)30-19-10-12-20(13-11-19)33-25-14-15-29-24-9-5-4-8-23(24)25/h2-17H,1H3,(H,30,32)
InChIKeyDUCXWLKBSYEXDX-UHFFFAOYSA-N
XLogP7.75
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine?
The IUPAC name of 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine (CID 171349821) is 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine?
The canonical SMILES for 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(Oc4ccnc5ccccc45)cc3)c3ccccc23)c1.
What is the InChIKey of 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine?
The InChIKey is DUCXWLKBSYEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4OS/c1-18-16-26(34-17-18)27-21-6-2-3-7-22(21)28(32-31-27)30-19-10-12-20(13-11-19)33-25-14-15-29-24-9-5-4-8-23(24)25/h2-17H,1H3,(H,30,32).
What are the key properties of 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine?
4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine has a molecular weight of 460.56 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylthiophen-2-yl)-N-(4-quinolin-4-yloxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 171349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).