4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one

C36H24N6OS2 — CID 110170190

IUPAC4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one
SMILESCc1ccc(-c2ccc(-c3nnc(-n4nc(-c5ccc(-c6ccc(C)cn6)s5)c5ccccc5c4=O)c4ccccc34)s2)nc1
InChIInChI=1S/C36H24N6OS2/c1-21-11-13-27(37-19-21)29-15-17-31(44-29)33-23-7-3-5-9-25(23)35(40-39-33)42-36(43)26-10-6-4-8-24(26)34(41-42)32-18-16-30(45-32)28-14-12-22(2)20-38-28/h3-20H,1-2H3
InChIKeyQKWXFDNIWQICMK-UHFFFAOYSA-N
MW620.76 g/mol
LogP8.53
Rot. Bonds5

About 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one

4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one (PubChem CID 110170190) has the molecular formula C36H24N6OS2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one
PubChem CID110170190
Molecular FormulaC36H24N6OS2
Molecular Weight620.76 g/mol
Exact Mass620.15
IUPAC Name4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one
SMILESCc1ccc(-c2ccc(-c3nnc(-n4nc(-c5ccc(-c6ccc(C)cn6)s5)c5ccccc5c4=O)c4ccccc34)s2)nc1
InChIInChI=1S/C36H24N6OS2/c1-21-11-13-27(37-19-21)29-15-17-31(44-29)33-23-7-3-5-9-25(23)35(40-39-33)42-36(43)26-10-6-4-8-24(26)34(41-42)32-18-16-30(45-32)28-14-12-22(2)20-38-28/h3-20H,1-2H3
InChIKeyQKWXFDNIWQICMK-UHFFFAOYSA-N
XLogP8.53
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethyl-4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-one
CID 110170191
1-(2-methylimidazol-1-yl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazine
CID 110172990
4-imidazol-1-yl-1-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
CID 110170250
N,N-dimethyl-4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-5,6,7,8-tetrahydrophthalazin-1-amine
CID 110170225
1-(3,5-dimethylpyrazol-1-yl)-4-(4-methylphenyl)phthalazine
CID 6401162
N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
CID 164828835
2-phenyl-4-thiophen-2-ylphthalazin-1-one
CID 4053882
2-pyridin-2-yl-4-thiophen-2-ylphthalazin-1-one
CID 3965196
1-(furan-3-yl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazine
CID 110170174
ethane;5-methyl-2-thiophen-2-ylpyridine
CID 143559622
N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride
CID 110172996
5-methyl-2-naphthalen-1-ylpyridine
CID 59742245

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one?
The IUPAC name of 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one (CID 110170190) is 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one.
What is the SMILES notation for 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one?
The canonical SMILES for 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one is Cc1ccc(-c2ccc(-c3nnc(-n4nc(-c5ccc(-c6ccc(C)cn6)s5)c5ccccc5c4=O)c4ccccc34)s2)nc1.
What is the InChIKey of 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one?
The InChIKey is QKWXFDNIWQICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6OS2/c1-21-11-13-27(37-19-21)29-15-17-31(44-29)33-23-7-3-5-9-25(23)35(40-39-33)42-36(43)26-10-6-4-8-24(26)34(41-42)32-18-16-30(45-32)28-14-12-22(2)20-38-28/h3-20H,1-2H3.
What are the key properties of 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one?
4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one has a molecular weight of 620.76 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]-2-[4-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]phthalazin-1-yl]phthalazin-1-one is sourced from PubChem (CID 110170190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).