1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

C8H13N3O2S — CID 83821543

IUPAC1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESCc1nn(C)c2c1NCCCS2(=O)=O
InChIInChI=1S/C8H13N3O2S/c1-6-7-8(11(2)10-6)14(12,13)5-3-4-9-7/h9H,3-5H2,1-2H3
InChIKeyQALALLJBTPTEQT-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.32
Rot. Bonds

About 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (PubChem CID 83821543) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.

Molecular Properties

Compound Name1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
PubChem CID83821543
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESCc1nn(C)c2c1NCCCS2(=O)=O
InChIInChI=1S/C8H13N3O2S/c1-6-7-8(11(2)10-6)14(12,13)5-3-4-9-7/h9H,3-5H2,1-2H3
InChIKeyQALALLJBTPTEQT-UHFFFAOYSA-N
XLogP0.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The IUPAC name of 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (CID 83821543) is 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.
What is the SMILES notation for 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The canonical SMILES for 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is Cc1nn(C)c2c1NCCCS2(=O)=O.
What is the InChIKey of 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The InChIKey is QALALLJBTPTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-6-7-8(11(2)10-6)14(12,13)5-3-4-9-7/h9H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide has a molecular weight of 215.28 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is sourced from PubChem (CID 83821543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).