4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one

C13H7BrF2N2OS — CID 102829028

IUPAC4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one
SMILESCc1sc(-c2n[nH]c(=O)c3cc(F)c(F)cc23)cc1Br
InChIInChI=1S/C13H7BrF2N2OS/c1-5-8(14)4-11(20-5)12-6-2-9(15)10(16)3-7(6)13(19)18-17-12/h2-4H,1H3,(H,18,19)
InChIKeySIOAPXUXVRTHEV-UHFFFAOYSA-N
MW357.18 g/mol
LogP4.00
Rot. Bonds1

About 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one

4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one (PubChem CID 102829028) has the molecular formula C13H7BrF2N2OS and a molecular weight of 357.18 g/mol. Its IUPAC name is 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one
PubChem CID102829028
Molecular FormulaC13H7BrF2N2OS
Molecular Weight357.18 g/mol
Exact Mass355.94
IUPAC Name4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one
SMILESCc1sc(-c2n[nH]c(=O)c3cc(F)c(F)cc23)cc1Br
InChIInChI=1S/C13H7BrF2N2OS/c1-5-8(14)4-11(20-5)12-6-2-9(15)10(16)3-7(6)13(19)18-17-12/h2-4H,1H3,(H,18,19)
InChIKeySIOAPXUXVRTHEV-UHFFFAOYSA-N
XLogP4.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-6,7-difluoro-2H-phthalazin-1-one
CID 169279036
4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one
CID 168887142
4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one
CID 80531959
5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
CID 117106433
2-(4-bromo-5-methylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683063
4-(5-bromo-2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
CID 65432773
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-(4-bromo-5-methylthiophen-2-yl)thiadiazole
CID 169490498
2-(4-bromo-5-methylthiophen-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
CID 102843917
[2-(4-bromo-5-methylthiophen-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
CID 102844248
2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 102842311
3-bromo-2-methyl-5-(4-methylphenyl)thiophene
CID 101058493

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one?
The IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one (CID 102829028) is 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one is Cc1sc(-c2n[nH]c(=O)c3cc(F)c(F)cc23)cc1Br.
What is the InChIKey of 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one?
The InChIKey is SIOAPXUXVRTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2OS/c1-5-8(14)4-11(20-5)12-6-2-9(15)10(16)3-7(6)13(19)18-17-12/h2-4H,1H3,(H,18,19).
What are the key properties of 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one?
4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one has a molecular weight of 357.18 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one is sourced from PubChem (CID 102829028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).