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

C14H13N3O3S — CID 135632696

IUPAC4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3S/c1-17-14-9(5-15-17)13(21-6-12(18)16-14)8-2-3-10-11(4-8)20-7-19-10/h2-5,13H,6-7H2,1H3,(H,16,18)
InChIKeyCSGILMUNFNNQOX-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.92
Rot. Bonds1

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

4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632696) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632696
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3S/c1-17-14-9(5-15-17)13(21-6-12(18)16-14)8-2-3-10-11(4-8)20-7-19-10/h2-5,13H,6-7H2,1H3,(H,16,18)
InChIKeyCSGILMUNFNNQOX-UHFFFAOYSA-N
XLogP1.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.92
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-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632696) is 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CSGILMUNFNNQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-17-14-9(5-15-17)13(21-6-12(18)16-14)8-2-3-10-11(4-8)20-7-19-10/h2-5,13H,6-7H2,1H3,(H,16,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 303.34 g/mol, XLogP of 1.92, 1 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-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).