7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one

C23H23N3O3S — CID 155814425

IUPAC7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2c1C(=O)CSC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H23N3O3S/c1-23(2,3)20-19-16(27)12-30-22(14-9-10-17-18(11-14)29-13-28-17)24-21(19)26(25-20)15-7-5-4-6-8-15/h4-11,22,24H,12-13H2,1-3H3
InChIKeySXELPQWTJJXHDG-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.94
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one

7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one (PubChem CID 155814425) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
PubChem CID155814425
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2c1C(=O)CSC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H23N3O3S/c1-23(2,3)20-19-16(27)12-30-22(14-9-10-17-18(11-14)29-13-28-17)24-21(19)26(25-20)15-7-5-4-6-8-15/h4-11,22,24H,12-13H2,1-3H3
InChIKeySXELPQWTJJXHDG-UHFFFAOYSA-N
XLogP4.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one (CID 155814425) is 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one is CC(C)(C)c1nn(-c2ccccc2)c2c1C(=O)CSC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one?
The InChIKey is SXELPQWTJJXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-23(2,3)20-19-16(27)12-30-22(14-9-10-17-18(11-14)29-13-28-17)24-21(19)26(25-20)15-7-5-4-6-8-15/h4-11,22,24H,12-13H2,1-3H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one?
7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-phenyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one is sourced from PubChem (CID 155814425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).