4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C15H17N3O2S — CID 3152324

IUPAC4-phenyl-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)CSC2c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-9(2)18-14-12(15(20)17-18)13(21-8-11(19)16-14)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyVYGMROBUFIPKMW-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.53
Rot. Bonds2

About 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3152324) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3152324
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-phenyl-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)CSC2c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-9(2)18-14-12(15(20)17-18)13(21-8-11(19)16-14)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyVYGMROBUFIPKMW-UHFFFAOYSA-N
XLogP2.53
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3152324) is 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-phenyl-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)CSC2c1ccccc1.
What is the InChIKey of 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is VYGMROBUFIPKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(2)18-14-12(15(20)17-18)13(21-8-11(19)16-14)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 303.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3152324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).