3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one

C18H15N3OS — CID 155806843

IUPAC3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one
SMILESO=C1CSC(c2ccccc2)Nc2n[nH]c(-c3ccccc3)c21
InChIInChI=1S/C18H15N3OS/c22-14-11-23-18(13-9-5-2-6-10-13)19-17-15(14)16(20-21-17)12-7-3-1-4-8-12/h1-10,18H,11H2,(H2,19,20,21)
InChIKeyNGJNKDOHSVVHCH-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.12
Rot. Bonds2

About 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one

3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one (PubChem CID 155806843) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one.

Molecular Properties

Compound Name3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one
PubChem CID155806843
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one
SMILESO=C1CSC(c2ccccc2)Nc2n[nH]c(-c3ccccc3)c21
InChIInChI=1S/C18H15N3OS/c22-14-11-23-18(13-9-5-2-6-10-13)19-17-15(14)16(20-21-17)12-7-3-1-4-8-12/h1-10,18H,11H2,(H2,19,20,21)
InChIKeyNGJNKDOHSVVHCH-UHFFFAOYSA-N
XLogP4.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one?
The IUPAC name of 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one (CID 155806843) is 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one.
What is the SMILES notation for 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one?
The canonical SMILES for 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one is O=C1CSC(c2ccccc2)Nc2n[nH]c(-c3ccccc3)c21.
What is the InChIKey of 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one?
The InChIKey is NGJNKDOHSVVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c22-14-11-23-18(13-9-5-2-6-10-13)19-17-15(14)16(20-21-17)12-7-3-1-4-8-12/h1-10,18H,11H2,(H2,19,20,21).
What are the key properties of 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one?
3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one has a molecular weight of 321.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-7,8-dihydro-2H-pyrazolo[3,4-d][1,3]thiazepin-4-one is sourced from PubChem (CID 155806843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).