1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one

C9H13N3O3S — CID 105357092

IUPAC1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCCn1nc(C)c2c1S(=O)(=O)CCC(=O)N2
InChIInChI=1S/C9H13N3O3S/c1-3-12-9-8(6(2)11-12)10-7(13)4-5-16(9,14)15/h3-5H2,1-2H3,(H,10,13)
InChIKeySGTADRKKKFGCBT-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.33
Rot. Bonds1

About 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one

1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (PubChem CID 105357092) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
PubChem CID105357092
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
SMILESCCn1nc(C)c2c1S(=O)(=O)CCC(=O)N2
InChIInChI=1S/C9H13N3O3S/c1-3-12-9-8(6(2)11-12)10-7(13)4-5-16(9,14)15/h3-5H2,1-2H3,(H,10,13)
InChIKeySGTADRKKKFGCBT-UHFFFAOYSA-N
XLogP0.33
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The IUPAC name of 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one (CID 105357092) is 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one.
What is the SMILES notation for 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The canonical SMILES for 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is CCn1nc(C)c2c1S(=O)(=O)CCC(=O)N2.
What is the InChIKey of 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
The InChIKey is SGTADRKKKFGCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-3-12-9-8(6(2)11-12)10-7(13)4-5-16(9,14)15/h3-5H2,1-2H3,(H,10,13).
What are the key properties of 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one?
1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one has a molecular weight of 243.29 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one is sourced from PubChem (CID 105357092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).