4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C13H11N3O3S — CID 135656059

IUPAC4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2cn[nH]c2N1
InChIInChI=1S/C13H11N3O3S/c17-11-5-20-12(8-4-14-16-13(8)15-11)7-1-2-9-10(3-7)19-6-18-9/h1-4,12H,5-6H2,(H2,14,15,16,17)
InChIKeyJWKPKSNBPSXVQT-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.91
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135656059) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135656059
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2cn[nH]c2N1
InChIInChI=1S/C13H11N3O3S/c17-11-5-20-12(8-4-14-16-13(8)15-11)7-1-2-9-10(3-7)19-6-18-9/h1-4,12H,5-6H2,(H2,14,15,16,17)
InChIKeyJWKPKSNBPSXVQT-UHFFFAOYSA-N
XLogP1.91
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135656059) is 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccc3c(c2)OCO3)c2cn[nH]c2N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JWKPKSNBPSXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-11-5-20-12(8-4-14-16-13(8)15-11)7-1-2-9-10(3-7)19-6-18-9/h1-4,12H,5-6H2,(H2,14,15,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 289.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135656059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).