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

C24H27N3O3S — CID 135546835

IUPAC4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-5-11-30-19-10-9-17(13-20(19)29-4)23-22-16(3)26-27(18-8-6-7-15(2)12-18)24(22)25-21(28)14-31-23/h6-10,12-13,23H,5,11,14H2,1-4H3,(H,25,28)
InChIKeyFBMLFDSZOCQWNU-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.06
Rot. Bonds6

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

4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546835) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546835
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-5-11-30-19-10-9-17(13-20(19)29-4)23-22-16(3)26-27(18-8-6-7-15(2)12-18)24(22)25-21(28)14-31-23/h6-10,12-13,23H,5,11,14H2,1-4H3,(H,25,28)
InChIKeyFBMLFDSZOCQWNU-UHFFFAOYSA-N
XLogP5.06
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 662274
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
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
4-(4-Methoxy-phenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 3778183
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136226156
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2967233

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546835) is 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC.
What is the InChIKey of 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is FBMLFDSZOCQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-11-30-19-10-9-17(13-20(19)29-4)23-22-16(3)26-27(18-8-6-7-15(2)12-18)24(22)25-21(28)14-31-23/h6-10,12-13,23H,5,11,14H2,1-4H3,(H,25,28).
What are the key properties of 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 437.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).