2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one

C22H20BrN3OS — CID 38955131

IUPAC2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CN(C)Cc3ccc(Br)s3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H20BrN3OS/c1-15-7-9-16(10-8-15)21-18-5-3-4-6-19(18)22(27)26(24-21)14-25(2)13-17-11-12-20(23)28-17/h3-12H,13-14H2,1-2H3
InChIKeyPPRWZZWFRSUHNC-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.29
Rot. Bonds5

About 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one

2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 38955131) has the molecular formula C22H20BrN3OS and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID38955131
Molecular FormulaC22H20BrN3OS
Molecular Weight454.39 g/mol
Exact Mass453.05
IUPAC Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CN(C)Cc3ccc(Br)s3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H20BrN3OS/c1-15-7-9-16(10-8-15)21-18-5-3-4-6-19(18)22(27)26(24-21)14-25(2)13-17-11-12-20(23)28-17/h3-12H,13-14H2,1-2H3
InChIKeyPPRWZZWFRSUHNC-UHFFFAOYSA-N
XLogP5.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one (CID 38955131) is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(CN(C)Cc3ccc(Br)s3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is PPRWZZWFRSUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3OS/c1-15-7-9-16(10-8-15)21-18-5-3-4-6-19(18)22(27)26(24-21)14-25(2)13-17-11-12-20(23)28-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 454.39 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 38955131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).