1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C25H23N5O2S — CID 135893207

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H23N5O2S/c1-15-13-16(2)27-25(26-15)30-24-21(22(29-30)17-7-5-4-6-8-17)23(33-14-20(31)28-24)18-9-11-19(32-3)12-10-18/h4-13,23H,14H2,1-3H3,(H,28,31)
InChIKeyRUNPLMBPGBINNN-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.73
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135893207) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135893207
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H23N5O2S/c1-15-13-16(2)27-25(26-15)30-24-21(22(29-30)17-7-5-4-6-8-17)23(33-14-20(31)28-24)18-9-11-19(32-3)12-10-18/h4-13,23H,14H2,1-3H3,(H,28,31)
InChIKeyRUNPLMBPGBINNN-UHFFFAOYSA-N
XLogP4.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893213
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621016
(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871418
(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871450
(4R)-4-(2,4-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871411
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871469
(4S)-4-(2,4-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871428
(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2047155
4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621021
3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621015
1-(4,6-dimethylpyrimidin-2-yl)-3,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620978
1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893227

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135893207) is 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RUNPLMBPGBINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-13-16(2)27-25(26-15)30-24-21(22(29-30)17-7-5-4-6-8-17)23(33-14-20(31)28-24)18-9-11-19(32-3)12-10-18/h4-13,23H,14H2,1-3H3,(H,28,31).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 457.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135893207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).