1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione

C14H21N3O2S — CID 2989259

IUPAC1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CSC21CCCCC1
InChIInChI=1S/C14H21N3O2S/c1-9(2)17-12-11(13(19)16-17)14(6-4-3-5-7-14)20-8-10(18)15-12/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUFOLOVKBNCYIFT-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.60
Rot. Bonds1

About 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione

1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione (PubChem CID 2989259) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione.

Molecular Properties

Compound Name1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione
PubChem CID2989259
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CSC21CCCCC1
InChIInChI=1S/C14H21N3O2S/c1-9(2)17-12-11(13(19)16-17)14(6-4-3-5-7-14)20-8-10(18)15-12/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUFOLOVKBNCYIFT-UHFFFAOYSA-N
XLogP2.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione?
The IUPAC name of 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione (CID 2989259) is 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione.
What is the SMILES notation for 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione?
The canonical SMILES for 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CSC21CCCCC1.
What is the InChIKey of 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione?
The InChIKey is UFOLOVKBNCYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)17-12-11(13(19)16-17)14(6-4-3-5-7-14)20-8-10(18)15-12/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione?
1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione has a molecular weight of 295.41 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylspiro[2,8-dihydropyrazolo[3,4-e][1,4]thiazepine-4,1'-cyclohexane]-3,7-dione is sourced from PubChem (CID 2989259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).