(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H21N3O2S — CID 136807692

IUPAC(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIInChI=1S/C21H21N3O2S/c1-13-8-4-6-10-16(13)24-21-19(14(2)23-24)20(27-12-18(25)22-21)15-9-5-7-11-17(15)26-3/h4-11,20H,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyIDJOAEMVACLZFK-FQEVSTJZSA-N
MW379.49 g/mol
LogP4.27
Rot. Bonds3

About (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807692) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807692
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIInChI=1S/C21H21N3O2S/c1-13-8-4-6-10-16(13)24-21-19(14(2)23-24)20(27-12-18(25)22-21)15-9-5-7-11-17(15)26-3/h4-11,20H,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyIDJOAEMVACLZFK-FQEVSTJZSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887953
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807101
1-(2-chlorophenyl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823626
1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135546839
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807692) is (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C.
What is the InChIKey of (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is IDJOAEMVACLZFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-8-4-6-10-16(13)24-21-19(14(2)23-24)20(27-12-18(25)22-21)15-9-5-7-11-17(15)26-3/h4-11,20H,12H2,1-3H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 379.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).