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

C19H25N3O3S — CID 1398884

IUPAC(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccccc1OCC
InChIInChI=1S/C19H25N3O3S/c1-4-8-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-6-7-10-14(13)25-5-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,20,23)(H,21,24)/t12-,17-/m0/s1
InChIKeyXIYXXNNFGDFKAH-SJCJKPOMSA-N
MW375.49 g/mol
LogP3.71
Rot. Bonds6

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

(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 1398884) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID1398884
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccccc1OCC
InChIInChI=1S/C19H25N3O3S/c1-4-8-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-6-7-10-14(13)25-5-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,20,23)(H,21,24)/t12-,17-/m0/s1
InChIKeyXIYXXNNFGDFKAH-SJCJKPOMSA-N
XLogP3.71
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-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-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040885
(4R)-1-[(2R)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040884
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
(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2023972
(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1243950
4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3412886
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2038500
4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71706727
(4S)-4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265727
(4S)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266139

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 1398884) is (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccccc1OCC.
What is the InChIKey of (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is XIYXXNNFGDFKAH-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-8-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-6-7-10-14(13)25-5-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,20,23)(H,21,24)/t12-,17-/m0/s1.
What are the key properties of (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 375.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 1398884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).