3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one

C10H15N3OS — CID 105356138

IUPAC3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCCc1nn(C)c2c1NC(=O)C(C)CS2
InChIInChI=1S/C10H15N3OS/c1-4-7-8-10(13(3)12-7)15-5-6(2)9(14)11-8/h6H,4-5H2,1-3H3,(H,11,14)
InChIKeyGKSHJHPVMBRKAX-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.66
Rot. Bonds1

About 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one

3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (PubChem CID 105356138) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.

Molecular Properties

Compound Name3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
PubChem CID105356138
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCCc1nn(C)c2c1NC(=O)C(C)CS2
InChIInChI=1S/C10H15N3OS/c1-4-7-8-10(13(3)12-7)15-5-6(2)9(14)11-8/h6H,4-5H2,1-3H3,(H,11,14)
InChIKeyGKSHJHPVMBRKAX-UHFFFAOYSA-N
XLogP1.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The IUPAC name of 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (CID 105356138) is 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.
What is the SMILES notation for 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The canonical SMILES for 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is CCc1nn(C)c2c1NC(=O)C(C)CS2.
What is the InChIKey of 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The InChIKey is GKSHJHPVMBRKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-4-7-8-10(13(3)12-7)15-5-6(2)9(14)11-8/h6H,4-5H2,1-3H3,(H,11,14).
What are the key properties of 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one has a molecular weight of 225.32 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,6-dimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is sourced from PubChem (CID 105356138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).