(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C26H23N3O2S — CID 2047155

IUPAC(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-2-31-21-15-13-19(14-16-21)25-23-24(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)26(23)27-22(30)17-32-25/h3-16,25H,2,17H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyUFKACIBEKZJPMK-VWLOTQADSA-N
MW441.56 g/mol
LogP5.71
Rot. Bonds5

About (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2047155) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2047155
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-2-31-21-15-13-19(14-16-21)25-23-24(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)26(23)27-22(30)17-32-25/h3-16,25H,2,17H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyUFKACIBEKZJPMK-VWLOTQADSA-N
XLogP5.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-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-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2900180
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893207
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
1-(3-chloro-4-methylphenyl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135896605
4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620961
(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136677510
1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584539
(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910199
(4R)-4-(4-methoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 1480140

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2047155) is (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is UFKACIBEKZJPMK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-2-31-21-15-13-19(14-16-21)25-23-24(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)26(23)27-22(30)17-32-25/h3-16,25H,2,17H2,1H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 441.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2047155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).