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

C20H27N3O3S — CID 2043145

IUPAC(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC
InChIInChI=1S/C20H27N3O3S/c1-4-11-26-15-10-8-7-9-14(15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)13(5-2)6-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyFHWNJEXKULOXKI-SFHVURJKSA-N
MW389.52 g/mol
LogP4.10
Rot. Bonds7

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

(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 2043145) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID2043145
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC
InChIInChI=1S/C20H27N3O3S/c1-4-11-26-15-10-8-7-9-14(15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)13(5-2)6-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyFHWNJEXKULOXKI-SFHVURJKSA-N
XLogP4.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455
(4S)-1-pentan-3-yl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1397320
(4R)-4-(4-methoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1395780
(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2023972
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-(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
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541

Frequently Asked Questions

What is the IUPAC name of (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 2043145) is (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-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-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC.
What is the InChIKey of (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is FHWNJEXKULOXKI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-11-26-15-10-8-7-9-14(15)18-17-19(21-16(24)12-27-18)23(22-20(17)25)13(5-2)6-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of (4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 389.52 g/mol, XLogP of 4.10, 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-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 2043145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).