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

C24H20ClN5OS — CID 136871418

IUPAC(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2ccccc2Cl)n1
InChIInChI=1S/C24H20ClN5OS/c1-14-12-15(2)27-24(26-14)30-23-20(21(29-30)16-8-4-3-5-9-16)22(32-13-19(31)28-23)17-10-6-7-11-18(17)25/h3-12,22H,13H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyWSUCKHJCPCJYIU-JOCHJYFZSA-N
MW461.98 g/mol
LogP5.37
Rot. Bonds3

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

(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136871418) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136871418
Molecular FormulaC24H20ClN5OS
Molecular Weight461.98 g/mol
Exact Mass461.11
IUPAC Name(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2ccccc2Cl)n1
InChIInChI=1S/C24H20ClN5OS/c1-14-12-15(2)27-24(26-14)30-23-20(21(29-30)16-8-4-3-5-9-16)22(32-13-19(31)28-23)17-10-6-7-11-18(17)25/h3-12,22H,13H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyWSUCKHJCPCJYIU-JOCHJYFZSA-N
XLogP5.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871450
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-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
1-(4,6-dimethylpyrimidin-2-yl)-3,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620978
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
(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
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920046
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
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621016

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (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) is (4S)-4-(2-chlorophenyl)-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 (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2ccccc2Cl)n1.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WSUCKHJCPCJYIU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-14-12-15(2)27-24(26-14)30-23-20(21(29-30)16-8-4-3-5-9-16)22(32-13-19(31)28-23)17-10-6-7-11-18(17)25/h3-12,22H,13H2,1-2H3,(H,28,31)/t22-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 461.98 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).