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

C26H25N5O3S — CID 136871450

IUPAC(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)c1OC
InChIInChI=1S/C26H25N5O3S/c1-15-13-16(2)28-26(27-15)31-25-21(22(30-31)17-9-6-5-7-10-17)24(35-14-20(32)29-25)18-11-8-12-19(33-3)23(18)34-4/h5-13,24H,14H2,1-4H3,(H,29,32)/t24-/m0/s1
InChIKeyNWLNIVJKKPXMIK-DEOSSOPVSA-N
MW487.59 g/mol
LogP4.74
Rot. Bonds5

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

(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136871450) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136871450
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)c1OC
InChIInChI=1S/C26H25N5O3S/c1-15-13-16(2)28-26(27-15)31-25-21(22(30-31)17-9-6-5-7-10-17)24(35-14-20(32)29-25)18-11-8-12-19(33-3)23(18)34-4/h5-13,24H,14H2,1-4H3,(H,29,32)/t24-/m0/s1
InChIKeyNWLNIVJKKPXMIK-DEOSSOPVSA-N
XLogP4.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621011
(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
(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
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893207
(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
4-(2,3-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654668
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
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
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807242
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (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) is (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)c1OC.
What is the InChIKey of (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NWLNIVJKKPXMIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-15-13-16(2)28-26(27-15)31-25-21(22(30-31)17-9-6-5-7-10-17)24(35-14-20(32)29-25)18-11-8-12-19(33-3)23(18)34-4/h5-13,24H,14H2,1-4H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 487.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).