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

C21H20BrN3O2S — CID 136807678

IUPAC(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(Br)cc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1cccc(C)c1
InChIInChI=1S/C21H20BrN3O2S/c1-12-5-4-6-15(9-12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)16-10-14(22)7-8-17(16)27-3/h4-10,20H,11H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyWIYPRCQYXWKOMA-FQEVSTJZSA-N
MW458.38 g/mol
LogP5.03
Rot. Bonds3

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

(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807678) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807678
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(Br)cc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1cccc(C)c1
InChIInChI=1S/C21H20BrN3O2S/c1-12-5-4-6-15(9-12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)16-10-14(22)7-8-17(16)27-3/h4-10,20H,11H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyWIYPRCQYXWKOMA-FQEVSTJZSA-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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Related Compounds

(4S)-4-(5-bromo-2-methoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807629
(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807675
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
4-(3-bromophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823677
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971
(4S)-1-(3-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910210
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887947

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807678) is (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(Br)cc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1cccc(C)c1.
What is the InChIKey of (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WIYPRCQYXWKOMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-12-5-4-6-15(9-12)25-21-19(13(2)24-25)20(28-11-18(26)23-21)16-10-14(22)7-8-17(16)27-3/h4-10,20H,11H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-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 (4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).