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

C20H19N3O2S — CID 135823580

IUPAC4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(14-7-6-10-16(11-14)25-2)26-12-17(24)21-20(18)23(22-13)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyDTKSXKOVOAVXBS-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.96
Rot. Bonds3

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

4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823580) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823580
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(14-7-6-10-16(11-14)25-2)26-12-17(24)21-20(18)23(22-13)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3,(H,21,24)
InChIKeyDTKSXKOVOAVXBS-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

4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
(4R)-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807384
(4S)-4-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
(4S)-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807367
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
4-(3-bromophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823677

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823580) is 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DTKSXKOVOAVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-18-19(14-7-6-10-16(11-14)25-2)26-12-17(24)21-20(18)23(22-13)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3,(H,21,24).
What are the key properties of 4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3-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-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).