(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H13Cl2N5OS — CID 135950550

IUPAC(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2
InChIInChI=1S/C17H13Cl2N5OS/c1-9-13-15(14-10(18)4-2-5-11(14)19)26-8-12(25)22-16(13)24(23-9)17-20-6-3-7-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyWKXYVPAHKIZWNA-OAHLLOKOSA-N
MW406.30 g/mol
LogP4.05
Rot. Bonds2

About (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135950550) has the molecular formula C17H13Cl2N5OS and a molecular weight of 406.30 g/mol. Its IUPAC name is (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135950550
Molecular FormulaC17H13Cl2N5OS
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC Name(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2
InChIInChI=1S/C17H13Cl2N5OS/c1-9-13-15(14-10(18)4-2-5-11(14)19)26-8-12(25)22-16(13)24(23-9)17-20-6-3-7-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyWKXYVPAHKIZWNA-OAHLLOKOSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
(4S)-4-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711
(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669554
4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655001
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
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-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971
(4S)-3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135882714

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135950550) is (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2.
What is the InChIKey of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WKXYVPAHKIZWNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13Cl2N5OS/c1-9-13-15(14-10(18)4-2-5-11(14)19)26-8-12(25)22-16(13)24(23-9)17-20-6-3-7-21-17/h2-7,15H,8H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 406.30 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135950550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).