3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

C18H15N3O3S — CID 69306999

IUPAC3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(=O)=O
InChIInChI=1S/C18H15N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22H,2,10H2,1H3
InChIKeyODKOZZWJMCQEFA-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.26
Rot. Bonds2

About 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (PubChem CID 69306999) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
PubChem CID69306999
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(=O)=O
InChIInChI=1S/C18H15N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22H,2,10H2,1H3
InChIKeyODKOZZWJMCQEFA-UHFFFAOYSA-N
XLogP2.26
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The IUPAC name of 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (CID 69306999) is 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile.
What is the SMILES notation for 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The canonical SMILES for 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(=O)=O.
What is the InChIKey of 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The InChIKey is ODKOZZWJMCQEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22H,2,10H2,1H3.
What are the key properties of 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile has a molecular weight of 353.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-4-hydroxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is sourced from PubChem (CID 69306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).