4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H20BrN3O2S — CID 135546838

IUPAC4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(Br)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIInChI=1S/C21H20BrN3O2S/c1-12-6-4-5-7-16(12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)15-10-14(22)8-9-17(15)27-3/h4-10,20H,11H2,1-3H3,(H,23,26)
InChIKeyAYNUVXUCIJBVTQ-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.03
Rot. Bonds3

About 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546838) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546838
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(Br)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIInChI=1S/C21H20BrN3O2S/c1-12-6-4-5-7-16(12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)15-10-14(22)8-9-17(15)27-3/h4-10,20H,11H2,1-3H3,(H,23,26)
InChIKeyAYNUVXUCIJBVTQ-UHFFFAOYSA-N
XLogP5.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546838) is 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(Br)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AYNUVXUCIJBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-12-6-4-5-7-16(12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)15-10-14(22)8-9-17(15)27-3/h4-10,20H,11H2,1-3H3,(H,23,26).
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 458.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).