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

C20H19N3O2S — CID 3778183

IUPAC4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(14-8-10-16(25-2)11-9-14)26-12-17(24)21-20(18)23(22-13)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyBKHJNSOULRVGNE-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.96
Rot. Bonds3

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

4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3778183) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3778183
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(14-8-10-16(25-2)11-9-14)26-12-17(24)21-20(18)23(22-13)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyBKHJNSOULRVGNE-UHFFFAOYSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941423
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
2-ethyl-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 2050900
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 2160307
2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
N-[(4-methoxyphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423884
1-(3-Chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546832
4-(5-Bromo-2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546838
4-{4-[(2-Fluorophenyl)methoxy]phenyl}-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135594840
N-[4-(3,4-Dimethoxy-phenyl)-5-methyl-2-phenyl-2H-pyrazol-3-yl]-acetamide
CID 988997

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3778183) is 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is BKHJNSOULRVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-18-19(14-8-10-16(25-2)11-9-14)26-12-17(24)21-20(18)23(22-13)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H,21,24).
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 365.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3778183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).