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

C20H19N3OS — CID 2966847

IUPAC3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-8-10-15(11-9-13)19-18-14(2)22-23(16-6-4-3-5-7-16)20(18)21-17(24)12-25-19/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyZAQBQKNSAJYYCM-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.26
Rot. Bonds2

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

3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2966847) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2966847
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H19N3OS/c1-13-8-10-15(11-9-13)19-18-14(2)22-23(16-6-4-3-5-7-16)20(18)21-17(24)12-25-19/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyZAQBQKNSAJYYCM-UHFFFAOYSA-N
XLogP4.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2966847) is 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZAQBQKNSAJYYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-8-10-15(11-9-13)19-18-14(2)22-23(16-6-4-3-5-7-16)20(18)21-17(24)12-25-19/h3-11,19H,12H2,1-2H3,(H,21,24).
What are the key properties of 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 349.46 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2966847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).