6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one

C19H15BrN4O2S — CID 73451203

IUPAC6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCc3ccc(Br)cc3)N=C21
InChIInChI=1S/C19H15BrN4O2S/c1-26-16-5-3-2-4-15(16)24-17-14(10-21-24)18(25)23-19(22-17)27-11-12-6-8-13(20)9-7-12/h2-10,14H,11H2,1H3
InChIKeyINRVLKIKLFUVOM-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.11
Rot. Bonds4

About 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one

6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 73451203) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID73451203
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1N1N=CC2C(=O)N=C(SCc3ccc(Br)cc3)N=C21
InChIInChI=1S/C19H15BrN4O2S/c1-26-16-5-3-2-4-15(16)24-17-14(10-21-24)18(25)23-19(22-17)27-11-12-6-8-13(20)9-7-12/h2-10,14H,11H2,1H3
InChIKeyINRVLKIKLFUVOM-UHFFFAOYSA-N
XLogP4.11
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 74532936
2-[[1-(2-methoxyphenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 74534824
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 75187035
2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883515
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900107
4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 79219836
4-[(4-bromophenyl)methyl]-2-(2-methoxyphenyl)-4H-imidazole
CID 174433779
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4206070
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one (CID 73451203) is 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one is COc1ccccc1N1N=CC2C(=O)N=C(SCc3ccc(Br)cc3)N=C21.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is INRVLKIKLFUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-26-16-5-3-2-4-15(16)24-17-14(10-21-24)18(25)23-19(22-17)27-11-12-6-8-13(20)9-7-12/h2-10,14H,11H2,1H3.
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 443.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 73451203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).