4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C25H19N3O3S — CID 2929168

IUPAC4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C25H19N3O3S/c29-21-14-32-24(17-11-12-19-20(13-17)31-15-30-19)22-23(16-7-3-1-4-8-16)27-28(25(22)26-21)18-9-5-2-6-10-18/h1-13,24H,14-15H2,(H,26,29)
InChIKeyMLEOHXUMJITUDX-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.04
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2929168) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2929168
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C25H19N3O3S/c29-21-14-32-24(17-11-12-19-20(13-17)31-15-30-19)22-23(16-7-3-1-4-8-16)27-28(25(22)26-21)18-9-5-2-6-10-18/h1-13,24H,14-15H2,(H,26,29)
InChIKeyMLEOHXUMJITUDX-UHFFFAOYSA-N
XLogP5.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2929168) is 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MLEOHXUMJITUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c29-21-14-32-24(17-11-12-19-20(13-17)31-15-30-19)22-23(16-7-3-1-4-8-16)27-28(25(22)26-21)18-9-5-2-6-10-18/h1-13,24H,14-15H2,(H,26,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 441.51 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2929168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).