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

C9H13N3OS — CID 105356136

IUPAC1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCc1nn(C)c2c1NC(=O)C(C)CS2
InChIInChI=1S/C9H13N3OS/c1-5-4-14-9-7(10-8(5)13)6(2)11-12(9)3/h5H,4H2,1-3H3,(H,10,13)
InChIKeyPKAITLPNZRIQPX-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.41
Rot. Bonds

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

1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (PubChem CID 105356136) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
PubChem CID105356136
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCc1nn(C)c2c1NC(=O)C(C)CS2
InChIInChI=1S/C9H13N3OS/c1-5-4-14-9-7(10-8(5)13)6(2)11-12(9)3/h5H,4H2,1-3H3,(H,10,13)
InChIKeyPKAITLPNZRIQPX-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The IUPAC name of 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (CID 105356136) is 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.
What is the SMILES notation for 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The canonical SMILES for 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is Cc1nn(C)c2c1NC(=O)C(C)CS2.
What is the InChIKey of 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The InChIKey is PKAITLPNZRIQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-5-4-14-9-7(10-8(5)13)6(2)11-12(9)3/h5H,4H2,1-3H3,(H,10,13).
What are the key properties of 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one has a molecular weight of 211.29 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is sourced from PubChem (CID 105356136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).