3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C14H12N4O5S — CID 135658903

IUPAC3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1cc3c(cc1[N+](=O)[O-])OCO3)SCC(=O)N2
InChIInChI=1S/C14H12N4O5S/c1-6-12-13(24-4-11(19)15-14(12)17-16-6)7-2-9-10(23-5-22-9)3-8(7)18(20)21/h2-3,13H,4-5H2,1H3,(H2,15,16,17,19)
InChIKeyCLKHQVNFIKSSIB-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.13
Rot. Bonds2

About 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135658903) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135658903
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1cc3c(cc1[N+](=O)[O-])OCO3)SCC(=O)N2
InChIInChI=1S/C14H12N4O5S/c1-6-12-13(24-4-11(19)15-14(12)17-16-6)7-2-9-10(23-5-22-9)3-8(7)18(20)21/h2-3,13H,4-5H2,1H3,(H2,15,16,17,19)
InChIKeyCLKHQVNFIKSSIB-UHFFFAOYSA-N
XLogP2.13
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135658903) is 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1cc3c(cc1[N+](=O)[O-])OCO3)SCC(=O)N2.
What is the InChIKey of 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is CLKHQVNFIKSSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S/c1-6-12-13(24-4-11(19)15-14(12)17-16-6)7-2-9-10(23-5-22-9)3-8(7)18(20)21/h2-3,13H,4-5H2,1H3,(H2,15,16,17,19).
What are the key properties of 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 348.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).