(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C17H18ClN3O4S — CID 96557980

IUPAC(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H18ClN3O4S/c1-8(2)21-16-13(17(23)20-21)15(26-6-12(22)19-16)11-4-10(18)3-9-5-24-7-25-14(9)11/h3-4,8,15H,5-7H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyHAENJLJOTIEUQZ-HNNXBMFYSA-N
MW395.87 g/mol
LogP3.05
Rot. Bonds2

About (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96557980) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96557980
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H18ClN3O4S/c1-8(2)21-16-13(17(23)20-21)15(26-6-12(22)19-16)11-4-10(18)3-9-5-24-7-25-14(9)11/h3-4,8,15H,5-7H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyHAENJLJOTIEUQZ-HNNXBMFYSA-N
XLogP3.05
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Related Compounds

(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390671
4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71703450
(4S)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265282
(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
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
(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558460
(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
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)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266022
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701575
(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558829
4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71829443

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96557980) is (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is HAENJLJOTIEUQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-8(2)21-16-13(17(23)20-21)15(26-6-12(22)19-16)11-4-10(18)3-9-5-24-7-25-14(9)11/h3-4,8,15H,5-7H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 395.87 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96557980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).