(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H13ClFN5OS — CID 135950836

IUPAC(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(F)cc1Cl)SCC(=O)N2
InChIInChI=1S/C17H13ClFN5OS/c1-9-14-15(11-4-3-10(19)7-12(11)18)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyCXCITCUSNNPLGO-OAHLLOKOSA-N
MW389.84 g/mol
LogP3.54
Rot. Bonds2

About (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135950836) has the molecular formula C17H13ClFN5OS and a molecular weight of 389.84 g/mol. Its IUPAC name is (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135950836
Molecular FormulaC17H13ClFN5OS
Molecular Weight389.84 g/mol
Exact Mass389.05
IUPAC Name(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(F)cc1Cl)SCC(=O)N2
InChIInChI=1S/C17H13ClFN5OS/c1-9-14-15(11-4-3-10(19)7-12(11)18)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyCXCITCUSNNPLGO-OAHLLOKOSA-N
XLogP3.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-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

4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655001
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918
(4S)-4-(2-chloro-6-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902329
4-(2-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634913
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807335
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-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4R)-4-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136689376

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135950836) is (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(F)cc1Cl)SCC(=O)N2.
What is the InChIKey of (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CXCITCUSNNPLGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13ClFN5OS/c1-9-14-15(11-4-3-10(19)7-12(11)18)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 389.84 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).