(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C24H27N3O3S — CID 1397320

IUPAC(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-18(4-2)27-23-21(24(29)26-27)22(31-15-20(28)25-23)17-10-12-19(13-11-17)30-14-16-8-6-5-7-9-16/h5-13,18,22H,3-4,14-15H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyQMJRTPPXTJGYJS-QFIPXVFZSA-N
MW437.57 g/mol
LogP4.89
Rot. Bonds7

About (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 1397320) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID1397320
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-18(4-2)27-23-21(24(29)26-27)22(31-15-20(28)25-23)17-10-12-19(13-11-17)30-14-16-8-6-5-7-9-16/h5-13,18,22H,3-4,14-15H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyQMJRTPPXTJGYJS-QFIPXVFZSA-N
XLogP4.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione 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

(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455
(4R)-4-(4-methoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1395780
4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3628811
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3650446
(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2043145
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3412886
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3712204
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
4-(4-bromophenyl)-1-butan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4563230
(4S)-4-(4-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933928

Frequently Asked Questions

What is the IUPAC name of (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 1397320) is (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC(CC)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is QMJRTPPXTJGYJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-18(4-2)27-23-21(24(29)26-27)22(31-15-20(28)25-23)17-10-12-19(13-11-17)30-14-16-8-6-5-7-9-16/h5-13,18,22H,3-4,14-15H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 437.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 1397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).