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

C24H21N5O2S — CID 135901703

IUPAC(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCc1ccccc1)SCC(=O)N2
InChIInChI=1S/C24H21N5O2S/c1-16-21-22(18-10-5-6-11-19(18)31-14-17-8-3-2-4-9-17)32-15-20(30)27-23(21)29(28-16)24-25-12-7-13-26-24/h2-13,22H,14-15H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyLDDLIGAKYJSNGI-JOCHJYFZSA-N
MW443.53 g/mol
LogP4.32
Rot. Bonds5

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

(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135901703) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135901703
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCc1ccccc1)SCC(=O)N2
InChIInChI=1S/C24H21N5O2S/c1-16-21-22(18-10-5-6-11-19(18)31-14-17-8-3-2-4-9-17)32-15-20(30)27-23(21)29(28-16)24-25-12-7-13-26-24/h2-13,22H,14-15H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyLDDLIGAKYJSNGI-JOCHJYFZSA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
(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
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
(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
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135901703) is (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCc1ccccc1)SCC(=O)N2.
What is the InChIKey of (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LDDLIGAKYJSNGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-16-21-22(18-10-5-6-11-19(18)31-14-17-8-3-2-4-9-17)32-15-20(30)27-23(21)29(28-16)24-25-12-7-13-26-24/h2-13,22H,14-15H2,1H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 443.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135901703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).