3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one

C11H16N4O3S — CID 105357170

IUPAC3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
SMILESCCn1nc(C)c2c1N1CCS(=O)(=O)CC1C(=O)N2
InChIInChI=1S/C11H16N4O3S/c1-3-15-11-9(7(2)13-15)12-10(16)8-6-19(17,18)5-4-14(8)11/h8H,3-6H2,1-2H3,(H,12,16)
InChIKeyMNNCTGKYPAKXCS-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.23
Rot. Bonds1

About 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one

3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one (PubChem CID 105357170) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one.

Molecular Properties

Compound Name3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
PubChem CID105357170
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
SMILESCCn1nc(C)c2c1N1CCS(=O)(=O)CC1C(=O)N2
InChIInChI=1S/C11H16N4O3S/c1-3-15-11-9(7(2)13-15)12-10(16)8-6-19(17,18)5-4-14(8)11/h8H,3-6H2,1-2H3,(H,12,16)
InChIKeyMNNCTGKYPAKXCS-UHFFFAOYSA-N
XLogP-0.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The IUPAC name of 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one (CID 105357170) is 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one.
What is the SMILES notation for 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The canonical SMILES for 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one is CCn1nc(C)c2c1N1CCS(=O)(=O)CC1C(=O)N2.
What is the InChIKey of 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The InChIKey is MNNCTGKYPAKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-3-15-11-9(7(2)13-15)12-10(16)8-6-19(17,18)5-4-14(8)11/h8H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one has a molecular weight of 284.34 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one is sourced from PubChem (CID 105357170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).